2-chloro-6H,7H,8H-cyclopenta[g]quinoline-3-carbaldehyde

• ChemBase编号: 309810
• 分子式: C13H10ClNO
• 平均质量: 231.6776
• 单一同位素质量: 231.04509163
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)C=O)Cl
• Canonical SMILES: O=Cc1cc2cc3CCCc3cc2nc1Cl
• InChI: InChI=1S/C13H10ClNO/c14-13-11(7-16)5-10-4-8-2-1-3-9(8)6-12(10)15-13/h4-7H,1-3H2
• InChIKey: PIJIPWHCETYLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6H,7H,8H-cyclopenta[g]quinoline-3-carbaldehyde
• IUPAC传统名: 2-chloro-6H,7H,8H-cyclopenta[g]quinoline-3-carbaldehyde
• 别名: 2-chloro-7,8-dihydro-6H-cyclopenta[g]quinoline-3-carbaldehyde

登记号

• MDL号: MFCD02734125

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6753087
• LogD (pH = 7.4): 3.6753101
• Log P: 3.6753101
• 摩尔折射率: 65.3106 cm^3
• 极化性: 25.415588 Å^3
• 极化表面积: 29.96 Å^2