Nitromethane

CAS 75-52-5  ·  CH3NO2  ·  MW 61.040 g/mol

Full record: Nitromethane — Safety Data Sheet →

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3D model Nitromethane, CAS 75-52-5, molecular formula CH3NO2, molar mass 61.040 g/mol

Model views

  • Nitromethane (CAS 75-52-5) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Nitromethane (CAS 75-52-5) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • Nitromethane (CAS 75-52-5) – 2D structure, MolGod Viewer
    2D structure

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Nitromethane, CH3NO2, CAS 75-52-5 - 3D molecular model
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About Nitromethane

Nitromethane is a chemical compound registered under number CAS 75-52-5, with the molecular formula CH3NO2, and a molar mass of 61.040 g/mol.

The molecule contains 7 atoms connected by 6 chemical bonds. The full systematic IUPAC name of this compound is nitromethane. 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 = 0.1 (positive value, a lipophilic compound), polar surface area PSA = 45.8 Ų, 0 donors and 2 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaCH3NO2
Molar mass61.040 g/mol
IUPACnitromethane
SMILESC[N+](=O)[O-]
InChIKeyLYGJENNIWJXYER-UHFFFAOYSA-N
logP (XLogP3)0.1
PSA45.8 Ų
HBD / HBA0 / 2
PubChem CIDCID 6375 ↗
GHS safety

Signal word: Warning

GHS02
GHS02
GHS07
GHS07

H226 — Flammable liquid and vapour

H302 — Harmful if swallowed

Scientific literature

Related literature

12 articles · 3 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (number of articles: 12)

1997: number of articles 119972000: number of articles 12004: number of articles 12005: number of articles 22008: number of articles 12011: number of articles 120112020: number of articles 12021: number of articles 22022: number of articles 12023: number of articles 12023

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.

Synonyms
NITROMETHANE · 75-52-5 · Nitrocarbol · Methane, nitro- · Nitrometan · RU5WG8C3F4 · NSC-428 · DTXCID40977 · NSC428 · CHEBI:77701 · RefChem:6070 · 200-876-6 · CH3NO2 · NITROMETHANE (15N) · nitro methane
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
Nitromethane · 75-52-5
InChIKey
LYGJENNIWJXYER-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Nitromethane (CAS 75-52-5)
License & provenance record
Nitromethane (CAS 75-52-5) →
MolGod molecule record
Nitromethane →
Source data
PubChem CID 6375 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
af9f2a0c4df2d14e1ab7510535caa7c0119d03037a51b4fb3fd74589b38ad3f8
MD5 (STL)
eb1a4bf2c26f153aa06c6c8044b35c63
MolGod Identification Number
MG_274-983-881-87
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
not published yet
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