4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

• ChemBase编号: 86412
• 分子式: C15H9Cl3N2O2
• 平均质量: 355.60316
• 单一同位素质量: 353.97296058
• SMILES: N1(C(=O)c2c(cc(nc2Cl)C)C1=O)Cc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1C(=O)c2c(C1=O)c(Cl)nc(c2)C
• InChI: InChI=1S/C15H9Cl3N2O2/c1-7-4-10-12(13(18)19-7)15(22)20(14(10)21)6-8-2-3-9(16)5-11(8)17/h2-5H,6H2,1H3
• InChIKey: NGUJSTDPKDUMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
• IUPAC传统名: 4-chloro-2-[(2,4-dichlorophenyl)methyl]-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
• 别名: 4-chloro-2-(2,4-dichlorobenzyl)-6-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione

登记号

• CAS号: 261363-78-4
• MDL号: MFCD00177182
• PubChem SID: 162073528
• PubChem CID: 2798814

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.587581
• LogD (pH = 7.4): 3.5875812
• Log P: 3.5875812
• 摩尔折射率: 86.7344 cm^3
• 极化性: 32.281696 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true