2-hydrazinyl-3-nitro-5-(trifluoromethyl)pyridine

• ChemBase编号: 96159
• 分子式: C6H5F3N4O2
• 平均质量: 222.1247096
• 单一同位素质量: 222.03646008
• SMILES: [N+](=O)(c1cc(cnc1NN)C(F)(F)F)[O-]
• Canonical SMILES: NNc1ncc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C6H5F3N4O2/c7-6(8,9)3-1-4(13(14)15)5(12-10)11-2-3/h1-2H,10H2,(H,11,12)
• InChIKey: CUUQSZLMISKOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydrazinyl-3-nitro-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-hydrazinyl-3-nitro-5-(trifluoromethyl)pyridine
• 别名: 2-hydrazino-3-nitro-5-(trifluoromethyl)pyridine

登记号

• MDL号: MFCD01566807
• PubChem SID: 162082808
• PubChem CID: 3271419

理论计算性质

• Acid pKa: 15.106458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1627781
• LogD (pH = 7.4): 2.1706285
• Log P: 2.2095063
• 摩尔折射率: 47.2197 cm^3
• 极化性: 15.499484 Å^3
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true