Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid

CAS 62649-23-4  ·  C9H12NNaO5  ·  MW 237.18 g/mol

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3D模型Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid，CAS 62649-23-4，分子式C9H12NNaO5, 摩尔质量 237.18 g/mol
关于 Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid

Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid 是一种化学品，登记号为 CAS 62649-23-4，分子式为 C9H12NNaO5，摩尔质量为 237.18 g/mol。

该分子包含 28 个原子，通过 25 个化学键连接。 该化合物的完整系统 IUPAC 名称为 sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid。 上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面， 极性表面积 PSA = 121 Ų，2 个氢键供体和 5 个氢键受体。 这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质
Molecular formulaC9H12NNaO5
Molar mass237.18 g/mol
IUPACsodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)N.C=CC(=O)O.C=CC(=O)[O-].[Na+]
InChIKeyDTBMFUOWAASNDB-UHFFFAOYSA-M
logP (XLogP3)—
PSA121 Ų
HBD / HBA2 / 5
PubChem CIDCID 23696299 ↗
科学文献

Brak articles naukowych dla CAS 62649-23-4 w PubMed / OpenAlex / Semantic Scholar.

同义词
62649-23-4 · sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid · SCHEMBL15464233 · CID 23696299 · FP179681 · Poly(acrylamide-co-acrylic acid) partial sodium · 2-Propenoic acid, polymer with 2-propenamide and sodium 2-propenoate (1:1)
数据来源
相关分子
📜 许可与来源PREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

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.

This substance consists of 4 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

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/23696299
  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)
Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid (CAS 62649-23-4), C9H12NNaO5 - 3D ball-and-stick molecular model, engraved element symbols (C H N Na O), MolGod STL preview下载图片

MG-STL-62649-23-4-ENGRAVED · 391,310 △ · 19 MB · SHA-256 f42b8bd05ac11cab

下载 3D 模型 · ENGRAVED · C H N Na O

Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid (CAS 62649-23-4), C9H12NNaO5 - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-62649-23-4-NORMAL · 11,840 △ · 578 KB · SHA-256 c556ea3c3cb4348a

下载 3D 模型

模型
Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid · 62649-23-4
InChIKey
DTBMFUOWAASNDB-UHFFFAOYSA-M
许可协议
CC BY-SA 4.0 International (来源权利 未确定 — 尚未授予)
署名
MolGod Scientific — Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid (CAS 62649-23-4)
许可与来源记录
Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid (CAS 62649-23-4) →
MolGod 分子记录
Sodium;prop-2-enamide;prop-2-enoate;prop-2-enoic acid →
源数据
PubChem CID 23696299 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
c556ea3c3cb4348a0fe86c2ec399a0c444ddfc1e44fec27d443395782e80a5d2
MD5 (STL)
61220c0d55b789b843cb77009e9c439b
模型标识符
MG-STL-62649-23-4
转换
MolGod Scientific 球棍模型网格
更改
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
尚未发布

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。

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