2-chloro-6-methyl-5-nitro-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 96078
• 分子式: C8H3ClF3N3O2
• 平均质量: 265.5765296
• 单一同位素质量: 264.98658869
• SMILES: [N+](=O)(c1c(c(c(nc1C)Cl)C#N)C(F)(F)F)[O-]
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C(F)(F)F)[N+](=O)[O-])C
• InChI: InChI=1S/C8H3ClF3N3O2/c1-3-6(15(16)17)5(8(10,11)12)4(2-13)7(9)14-3/h1H3
• InChIKey: FNSVJEGHKFDQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methyl-5-nitro-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-6-methyl-5-nitro-4-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 2-chloro-6-methyl-5-nitro-4-(trifluoromethyl)nicotinonitrile

登记号

• MDL号: MFCD00114346
• PubChem SID: 162082727
• PubChem CID: 247447

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3850942
• LogD (pH = 7.4): 2.3850942
• Log P: 2.3850942
• 摩尔折射率: 53.3787 cm^3
• 极化性: 18.560627 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true