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

• ChemBase编号: 96076
• 分子式: C13H4ClF3N4O4
• 平均质量: 372.6434696
• 单一同位素质量: 371.98731697
• SMILES: [N+](=O)(c1c(nc(c(c1C(F)(F)F)C#N)Cl)c1cccc(c1)[N+](=O)[O-])[O-]
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C(F)(F)F)[N+](=O)[O-])c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H4ClF3N4O4/c14-12-8(5-18)9(13(15,16)17)11(21(24)25)10(19-12)6-2-1-3-7(4-6)20(22)23/h1-4H
• InChIKey: HCXMMQZOZMCGRM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00124951
• PubChem SID: 162082725
• PubChem CID: 2780930

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2267838
• LogD (pH = 7.4): 4.2267838
• Log P: 4.2267838
• 摩尔折射率: 80.8761 cm^3
• 极化性: 29.382727 Å^3
• 极化表面积: 128.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true