[amino(2,6-dichlorophenyl)methylidene]amino 2,6-dichloropyridine-4-carboxylate

• ChemBase编号: 86408
• 分子式: C13H7Cl4N3O2
• 平均质量: 379.02558
• 单一同位素质量: 376.9292372
• SMILES: n1c(cc(cc1Cl)C(=O)O/N=C(/c1c(cccc1Cl)Cl)\N)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)O/N=C(/c1c(Cl)cccc1Cl)\N
• InChI: InChI=1S/C13H7Cl4N3O2/c14-7-2-1-3-8(15)11(7)12(18)20-22-13(21)6-4-9(16)19-10(17)5-6/h1-5H,(H2,18,20)
• InChIKey: GGIHANZFULJJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(2,6-dichlorophenyl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: [amino(2,6-dichlorophenyl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• 别名: O1-[(2,6-dichloro-4-pyridyl)carbonyl]-2,6-dichlorobenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00207887
• PubChem SID: 162073524
• PubChem CID: 9582995

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7264166
• LogD (pH = 7.4): 4.72646
• Log P: 4.7264605
• 摩尔折射率: 88.0871 cm^3
• 极化性: 33.169724 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true