6-methyl-8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid

• ChemBase编号: 311212
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: N1c2c(C3C(C1C(=O)O)CC=C3)cc([N+](=O)[O-])cc2C
• Canonical SMILES: OC(=O)C1Nc2c(C)cc(cc2C2C1CC=C2)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O4/c1-7-5-8(16(19)20)6-11-9-3-2-4-10(9)13(14(17)18)15-12(7)11/h2-3,5-6,9-10,13,15H,4H2,1H3,(H,17,18)
• InChIKey: FQMGHDYQCQVRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC传统名: 6-methyl-8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• 别名: 6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

登记号

• CAS号: 354815-34-2
• MDL号: MFCD01190797

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41481507
• LogD (pH = 7.4): -1.0104766
• Log P: 2.3447392
• 摩尔折射率: 74.2896 cm^3
• 极化性: 26.858727 Å^3
• 极化表面积: 92.47 Å^2