2-Imidazolidinone, hydrate (2:1)

CAS 121325-67-5  ·  C6H14N4O3  ·  MW 190.20 g/mol

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3D模型2-Imidazolidinone, hydrate (2:1)，CAS 121325-67-5，分子式C6H14N4O3, 摩尔质量 190.20 g/mol

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  • 2-Imidazolidinone, hydrate (2:1) (CAS 121325-67-5) – 3D球棍模型, MolGod Viewer
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  • 2-Imidazolidinone, hydrate (2:1) (CAS 121325-67-5) – 二维结构, MolGod Viewer
    二维结构

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关于 2-Imidazolidinone, hydrate (2:1)

2-Imidazolidinone, hydrate (2:1) 是一种化学品，登记号为 CAS 121325-67-5，分子式为 C6H14N4O3，摩尔质量为 190.20 g/mol。

该分子包含 27 个原子，通过 26 个化学键连接。 该化合物的完整系统 IUPAC 名称为 bis(imidazolidin-2-one);hydrate。 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 = 83.3 Ų，5 个氢键供体和 3 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 formulaC6H14N4O3
Molar mass190.20 g/mol
IUPACbis(imidazolidin-2-one);hydrate
SMILESC1CNC(=O)N1.C1CNC(=O)N1.O
InChIKeyKPRJGGOOWATRNT-UHFFFAOYSA-N
logP (XLogP3)—
PSA83.3 Ų
HBD / HBA5 / 3
PubChem CIDCID 2723651 ↗
GHS 安全

信号词: 警告

GHS07
GHS07

H319 — 造成严重眼刺激

科学文献

Brak articles naukowych dla CAS 121325-67-5 w PubMed / OpenAlex / Semantic Scholar.

同义词
121325-67-5 · 2-Imidazolidinone, hydrate (2:1) · RefChem:473551 · 681-162-5 · 2-IMIDAZOLIDONE HEMIHYDRATE · 2-Imidazolidinone hemihydrate · bis(imidazolidin-2-one) hydrate · Imidazolidin-2-one Hydrate · imidazolidin-2-one;hydrate · MFCD02662355 · Imidazolidin-2-one hydrate(2:1) · Imidazolidin-2-oneHydrate · SCHEMBL900110 · KPRJGGOOWATRNT-UHFFFAOYSA-N · AKOS026676673
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 3 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/2723651
  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)
2-Imidazolidinone, hydrate (2:1) (CAS 121325-67-5), C6H14N4O3 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview下载图片

MG-STL-121325-67-5-ENGRAVED · 318,804 △ · 15 MB · SHA-256 124036f9c89f5535

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2-Imidazolidinone, hydrate (2:1) (CAS 121325-67-5), C6H14N4O3 - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-121325-67-5-NORMAL · 11,328 △ · 553 KB · SHA-256 445582724fadbae7

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模型
2-Imidazolidinone, hydrate (2:1) · 121325-67-5
InChIKey
KPRJGGOOWATRNT-UHFFFAOYSA-N
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 — 2-Imidazolidinone, hydrate (2:1) (CAS 121325-67-5)
许可与来源记录
2-Imidazolidinone, hydrate (2:1) (CAS 121325-67-5) →
MolGod 分子记录
2-Imidazolidinone, hydrate (2:1) →
源数据
PubChem CID 2723651 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
445582724fadbae7bfad7b6043b7d3d3e8dab314a109e2afe36b60ad899da650
MD5 (STL)
8724a3cbc04d003a9fb98698b9c24b0f
模型标识符
MG-STL-121325-67-5
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.
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