2-hydroxy-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile

• ChemBase编号: 121785
• 分子式: C9H9N3O4
• 平均质量: 223.18546
• 单一同位素质量: 223.05930578
• SMILES: c1(c(c(c(nc1C)O)C#N)COC)[N+](=O)[O-]
• Canonical SMILES: COCc1c([N+](=O)[O-])c(C)nc(c1C#N)O
• InChI: InChI=1S/C9H9N3O4/c1-5-8(12(14)15)7(4-16-2)6(3-10)9(13)11-5/h4H2,1-2H3,(H,11,13)
• InChIKey: FDZPYSHPLURJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile
• IUPAC传统名: 2-hydroxy-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile
• 别名: 2-hydroxy-4-(methoxymethyl)-6-methyl-5-nitronicotinonitrile

登记号

• PubChem SID: 162216138
• PubChem CID: 80492

理论计算性质

• Acid pKa: 7.7647862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.847379
• LogD (pH = 7.4): 0.6970156
• Log P: 0.8496929
• 摩尔折射率: 55.4004 cm^3
• 极化性: 20.041935 Å^3
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true