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

• ChemBase编号: 120486
• 分子式: C9H8ClN3O3
• 平均质量: 241.63112
• 单一同位素质量: 241.02541881
• SMILES: c1(c(c(c(nc1C)Cl)C#N)COC)[N+](=O)[O-]
• Canonical SMILES: COCc1c([N+](=O)[O-])c(C)nc(c1C#N)Cl
• InChI: InChI=1S/C9H8ClN3O3/c1-5-8(13(14)15)7(4-16-2)6(3-11)9(10)12-5/h4H2,1-2H3
• InChIKey: KGHLPTCKXVCLBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214839
• PubChem CID: 12869

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3830225
• LogD (pH = 7.4): 1.3830225
• Log P: 1.3830225
• 摩尔折射率: 58.9721 cm^3
• 极化性: 21.398895 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true