6-bromo-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 310595
• 分子式: C13H12BrNO
• 平均质量: 278.14448
• 单一同位素质量: 277.01022601
• SMILES: n1(c2c(c3c1ccc(c3)Br)CCCC2=O)C
• Canonical SMILES: Brc1ccc2c(c1)c1CCCC(=O)c1n2C
• InChI: InChI=1S/C13H12BrNO/c1-15-11-6-5-8(14)7-10(11)9-3-2-4-12(16)13(9)15/h5-7H,2-4H2,1H3
• InChIKey: SKCOAJQVJZTOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 6-bromo-9-methyl-3,4-dihydro-2H-carbazol-1-one
• 别名: 6-bromo-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

登记号

• CAS号: 59514-19-1
• MDL号: MFCD00459405

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2923164
• LogD (pH = 7.4): 3.2923164
• Log P: 3.2923164
• 摩尔折射率: 67.8102 cm^3
• 极化性: 26.67497 Å^3
• 极化表面积: 22.0 Å^2