Acrylonitrile

CAS 107-13-1  ·  C3H3N  ·  MW 53.06 g/mol

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3D model Acrylonitrile, CAS 107-13-1, molecular formula C3H3N, molar mass 53.06 g/mol

Model views

  • Acrylonitrile (CAS 107-13-1) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Acrylonitrile (CAS 107-13-1) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • Acrylonitrile (CAS 107-13-1) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • Acrylonitrile (CAS 107-13-1) – 2D structure, MolGod Viewer
    2D structure

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About Acrylonitrile

Acrylonitrile is a chemical compound registered under number CAS 107-13-1, with the molecular formula C3H3N, and a molar mass of 53.06 g/mol.

The molecule contains 7 atoms connected by 6 chemical bonds. The full systematic IUPAC name of this compound is prop-2-enenitrile. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 0.2 (positive value, a lipophilic compound), polar surface area PSA = 23.8 Ų, 0 donors and 1 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC3H3N
Molar mass53.06 g/mol
IUPACprop-2-enenitrile
SMILESC=CC#N
InChIKeyNLHHRLWOUZZQLW-UHFFFAOYSA-N
logP (XLogP3)0.2
PSA23.8 Ų
HBD / HBA0 / 1
PubChem CIDCID 7855 ↗
GHS safety

Signal word: Danger

GHS02
GHS02
GHS05
GHS05
GHS06
GHS06
GHS07
GHS07
GHS08
GHS08
GHS09
GHS09

H225 — Highly flammable liquid and vapour

H350 — May cause cancer

H331 — Toxic if inhaled

H311 — Toxic in contact with skin

H301 — Toxic if swallowed

H335 — May cause respiratory irritation

H315 — Causes skin irritation

H318 — Causes serious eye damage

H317 — May cause an allergic skin reaction

H411 — Toxic to aquatic life with long lasting effects

Scientific literature

Related literature

2 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 2)

2001: number of articles 120012016: number of articles 12016

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/7855
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Acrylonitrile (CAS 107-13-1), C3H3N - 3D ball-and-stick molecular model, engraved element symbols (C H N), MolGod STL previewDownload image

MG-STL-107-13-1-ENGRAVED · 91,794 △ · 4 MB · SHA-256 991014df5dc971b6

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Acrylonitrile (CAS 107-13-1), C3H3N - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-107-13-1-NORMAL · 3,104 △ · 152 KB · SHA-256 a742944f5cfb9976

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Model
Acrylonitrile · 107-13-1
InChIKey
NLHHRLWOUZZQLW-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Acrylonitrile (CAS 107-13-1)
License & provenance record
Acrylonitrile (CAS 107-13-1) →
MolGod molecule record
Acrylonitrile →
Source data
PubChem CID 7855 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
a742944f5cfb99767a6761a7be9a95b159781e2e80cbc2e6573d0790f5208301
MD5 (STL)
5e35792e9d60db8d4deafdc5e39978c3
Model identifier
MG-STL-107-13-1
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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