5-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)imidazolidine-2,4-dione

• ChemBase编号: 202438
• 分子式: C12H9N3O3
• 平均质量: 243.21816
• 单一同位素质量: 243.06439116
• SMILES: C\1(=C\2/C(=O)NC(=O)N2)/C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: O=C1NC(=O)/C(=C/2\C(=O)Nc3c2cc(C)cc3)/N1
• InChI: InChI=1S/C12H9N3O3/c1-5-2-3-7-6(4-5)8(10(16)13-7)9-11(17)15-12(18)14-9/h2-4H,1H3,(H,13,16)(H2,14,15,17,18)/b9-8+
• InChIKey: XVLMQXZHXBZPTF-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)imidazolidine-2,4-dione
• IUPAC传统名: 5-(5-methyl-2-oxo-1H-indol-3-ylidene)imidazolidine-2,4-dione

登记号

• PubChem SID: 164258348
• PubChem CID: 5543143

理论计算性质

• Acid pKa: 7.699589
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.14036456
• LogD (pH = 7.4): -0.031030858
• Log P: 0.14306743
• 摩尔折射率: 64.9872 cm^3
• 极化性: 23.349148 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds