methyl 2,5-dioxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylate

• ChemBase编号: 120231
• 分子式: C10H9NO4
• 平均质量: 207.18276
• 单一同位素质量: 207.05315777
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2C(=O)CCc2[nH]c1=O
• InChI: InChI=1S/C10H9NO4/c1-15-10(14)6-4-5-7(11-9(6)13)2-3-8(5)12/h4H,2-3H2,1H3,(H,11,13)
• InChIKey: NCAZOGCLVUEALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,5-dioxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylate
• IUPAC传统名: methyl 2,5-dioxo-1H,6H,7H-cyclopenta[b]pyridine-3-carboxylate
• 别名: methyl 2,5-dioxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxylate

登记号

• PubChem SID: 162214584
• PubChem CID: 53229825

理论计算性质

• Acid pKa: 10.129783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17972954
• LogD (pH = 7.4): -0.1804366
• Log P: -0.1797205
• 摩尔折射率: 52.4048 cm^3
• 极化性: 19.358187 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 2
• 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