7-bromo-1-ethyl-5-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 308043
• 分子式: C11H10BrNO2
• 平均质量: 268.1066
• 单一同位素质量: 266.98949057
• SMILES: N1(C(=O)C(=O)c2c1c(cc(c2)C)Br)CC
• Canonical SMILES: CCN1C(=O)C(=O)c2c1c(Br)cc(c2)C
• InChI: InChI=1S/C11H10BrNO2/c1-3-13-9-7(10(14)11(13)15)4-6(2)5-8(9)12/h4-5H,3H2,1-2H3
• InChIKey: YZOKQXZKPAIFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromo-1-ethyl-5-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 7-bromo-1-ethyl-5-methylindole-2,3-dione
• 别名: 7-bromo-1-ethyl-5-methyl-1H-indole-2,3-dione

登记号

• CAS号: 937664-94-3
• MDL号: MFCD08754533

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4545915
• LogD (pH = 7.4): 2.4545915
• Log P: 2.4545915
• 摩尔折射率: 61.0035 cm^3
• 极化性: 22.851807 Å^3
• 极化表面积: 37.38 Å^2