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

• ChemBase编号: 96644
• 分子式: C15H10ClFN2O2
• 平均质量: 304.7035032
• 单一同位素质量: 304.04148347
• SMILES: N1(C(=O)c2c(cc(nc2Cl)C)C1=O)Cc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(Cl)nc(c2)C
• InChI: InChI=1S/C15H10ClFN2O2/c1-8-5-11-12(13(16)18-8)15(21)19(14(11)20)7-9-3-2-4-10(17)6-9/h2-6H,7H2,1H3
• InChIKey: KKGAMWNSQSKGOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 680216-24-4
• MDL号: MFCD02090413
• PubChem SID: 162083293
• PubChem CID: 2781850

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5221937
• LogD (pH = 7.4): 2.5221937
• Log P: 2.5221937
• 摩尔折射率: 77.3412 cm^3
• 极化性: 28.162457 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