3-cyano-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid

• ChemBase编号: 120757
• 分子式: C8H6N2O3
• 平均质量: 178.14484
• 单一同位素质量: 178.03784206
• SMILES: c1(c(cc([nH]c1=O)C)C(=O)O)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(cc1C(=O)O)C
• InChI: InChI=1S/C8H6N2O3/c1-4-2-5(8(12)13)6(3-9)7(11)10-4/h2H,1H3,(H,10,11)(H,12,13)
• InChIKey: VFYCCYIDGPBAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215110
• PubChem CID: 277832

理论计算性质

• Acid pKa: 0.7688239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.039759
• LogD (pH = 7.4): -4.2248263
• Log P: -0.5341529
• 摩尔折射率: 44.9172 cm^3
• 极化性: 15.947787 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true