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

• ChemBase编号: 309263
• 分子式: C8H6N2O3
• 平均质量: 178.14484
• 单一同位素质量: 178.03784206
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)O
• Canonical SMILES: N#Cc1cc(C(=O)O)c([nH]c1=O)C
• InChI: InChI=1S/C8H6N2O3/c1-4-6(8(12)13)2-5(3-9)7(11)10-4/h2H,1H3,(H,10,11)(H,12,13)
• InChIKey: MNXXXEZREMODQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylic acid
• 别名: 5-cyano-2-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

登记号

• CAS号: 101184-51-4
• MDL号: MFCD16556120

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9027297
• LogD (pH = 7.4): -4.243607
• 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