[amino(5-nitrothiophen-2-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate

• ChemBase编号: 84347
• 分子式: C11H6Cl2N4O4S
• 平均质量: 361.16074
• 单一同位素质量: 359.94868105
• SMILES: [N+](=O)(c1ccc(s1)/C(=N/OC(=O)c1cc(nc(c1)Cl)Cl)/N)[O-]
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)O/N=C(/c1ccc(s1)[N+](=O)[O-])\N
• InChI: InChI=1S/C11H6Cl2N4O4S/c12-7-3-5(4-8(13)15-7)11(18)21-16-10(14)6-1-2-9(22-6)17(19)20/h1-4H,(H2,14,16)
• InChIKey: SNSZGDIPTYBZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(5-nitrothiophen-2-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: [amino(5-nitrothiophen-2-yl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
• 别名: O2-[(2,6-dichloro-4-pyridyl)carbonyl]-5-nitrothiophene-2-carbohydroximamide

登记号

• MDL号: MFCD00115080
• PubChem SID: 162071463
• PubChem CID: 9582360

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5372324
• LogD (pH = 7.4): 3.5372329
• Log P: 3.5372329
• 摩尔折射率: 81.852 cm^3
• 极化性: 30.12656 Å^3
• 极化表面积: 123.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true