ethyl 2-[(4E)-1-methyl-2,5-dioxoimidazolidin-4-ylidene]acetate

• ChemBase编号: 40240
• 分子式: C8H10N2O4
• 平均质量: 198.176
• 单一同位素质量: 198.06405681
• SMILES: N1(C(=O)N/C(=C/C(=O)OCC)/C1=O)C
• Canonical SMILES: CCOC(=O)/C=C\1/NC(=O)N(C1=O)C
• InChI: InChI=1S/C8H10N2O4/c1-3-14-6(11)4-5-7(12)10(2)8(13)9-5/h4H,3H2,1-2H3,(H,9,13)/b5-4+
• InChIKey: WQYWJEJGDFUXDW-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4E)-1-methyl-2,5-dioxoimidazolidin-4-ylidene]acetate; ethyl 2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
• IUPAC传统名: ethyl 2-[(4E)-1-methyl-2,5-dioxoimidazolidin-4-ylidene]acetate; ethyl 2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
• 别名: Ethyl 2-(1-methyl-2,5-dioxotetrahydro-4H-imidazol-4-yliden)acetate

登记号

• CAS号: 712-92-5
• MDL号: MFCD09607892
• PubChem SID: 162045003
• PubChem CID: 24213729

理论计算性质

• Acid pKa: 9.410043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5398392
• LogD (pH = 7.4): -0.5439611
• Log P: -0.5397864
• 摩尔折射率: 47.689 cm^3
• 极化性: 17.845062 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%