methyl 3-cyano-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate

• ChemBase编号: 120827
• 分子式: C9H8N2O3
• 平均质量: 192.17142
• 单一同位素质量: 192.05349213
• SMILES: c1(c(cc([nH]c1=O)C)C(=O)OC)C#N
• Canonical SMILES: COC(=O)c1cc(C)[nH]c(=O)c1C#N
• InChI: InChI=1S/C9H8N2O3/c1-5-3-6(9(13)14-2)7(4-10)8(12)11-5/h3H,1-2H3,(H,11,12)
• InChIKey: MGPAFDWANYPSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyano-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate
• IUPAC传统名: methyl 3-cyano-6-methyl-2-oxo-1H-pyridine-4-carboxylate
• 别名: methyl 3-cyano-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylate

登记号

• PubChem SID: 162215180
• PubChem CID: 275958

理论计算性质

• Acid pKa: 7.293405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16106208
• LogD (pH = 7.4): -0.45341992
• Log P: -0.15492551
• 摩尔折射率: 49.6863 cm^3
• 极化性: 18.001352 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true