6-chloro-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 309898
• 分子式: C8H7ClN2
• 平均质量: 166.60758
• 单一同位素质量: 166.02977591
• SMILES: c1(c(nc(cc1C)Cl)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1C)Cl
• InChI: InChI=1S/C8H7ClN2/c1-5-3-8(9)11-6(2)7(5)4-10/h3H,1-2H3
• InChIKey: CXHZBZISUMOZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-chloro-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-chloro-2,4-dimethylnicotinonitrile

登记号

• MDL号: MFCD21364391

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0806828
• LogD (pH = 7.4): 2.080683
• Log P: 2.080683
• 摩尔折射率: 45.1215 cm^3
• 极化性: 16.732973 Å^3
• 极化表面积: 36.68 Å^2