1-methyl-2-oxo-1,2-dihydropyridine-3-carbaldehyde

• ChemBase编号: 306715
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: c1(=O)c(cccn1C)C=O
• Canonical SMILES: O=Cc1cccn(c1=O)C
• InChI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-9)7(8)10/h2-5H,1H3
• InChIKey: XOMXAUOIYFSKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-1,2-dihydropyridine-3-carbaldehyde
• IUPAC传统名: 1-methyl-2-oxopyridine-3-carbaldehyde
• 别名: 1-methyl-2-oxo-1,2-dihydro-3-pyridinecarbaldehyde

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3308352
• LogD (pH = 7.4): -0.3308352
• Log P: -0.3308352
• 摩尔折射率: 38.0909 cm^3
• 极化性: 13.71483 Å^3
• 极化表面积: 37.38 Å^2