1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 308505
• 分子式: C9H10N2O
• 平均质量: 162.1885
• 单一同位素质量: 162.07931295
• SMILES: c1(=O)n(c(ccc1C#N)C)CC
• Canonical SMILES: N#Cc1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C9H10N2O/c1-3-11-7(2)4-5-8(6-10)9(11)12/h4-5H,3H2,1-2H3
• InChIKey: UMYUTRJIQOZBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 1-ethyl-6-methyl-2-oxopyridine-3-carbonitrile
• 别名: 1-ethyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

登记号

• CAS号: 934605-94-4
• MDL号: MFCD11505296

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6112773
• LogD (pH = 7.4): 0.6112773
• Log P: 0.6112773
• 摩尔折射率: 48.5633 cm^3
• 极化性: 17.149618 Å^3
• 极化表面积: 44.1 Å^2