(phenylmethylidene)amino 2,5-dichloropyridine-3-carboxylate

• ChemBase编号: 86854
• 分子式: C13H8Cl2N2O2
• 平均质量: 295.12082
• 单一同位素质量: 293.99628287
• SMILES: n1c(c(cc(c1)Cl)C(=O)O/N=C/c1ccccc1)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O/N=C/c1ccccc1)Cl
• InChI: InChI=1S/C13H8Cl2N2O2/c14-10-6-11(12(15)16-8-10)13(18)19-17-7-9-4-2-1-3-5-9/h1-8H
• InChIKey: DPXSTSDKECYZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (phenylmethylidene)amino 2,5-dichloropyridine-3-carboxylate
• IUPAC传统名: (phenylmethylidene)amino 2,5-dichloropyridine-3-carboxylate
• 别名: 2,5-dichloro-3-({[(phenylmethylene)amino]oxy}carbonyl)pyridine

登记号

• MDL号: MFCD00833291
• PubChem SID: 162073970
• PubChem CID: 9583186

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.102885
• LogD (pH = 7.4): 4.1028895
• Log P: 4.1028895
• 摩尔折射率: 74.7997 cm^3
• 极化性: 28.059416 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true