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

• ChemBase ID: 311212
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-8-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41481507
• LogD (pH = 7.4): -1.0104766
• Log P: 2.3447392
• Molar Refractivity: 74.2896 cm^3
• Polarizability: 26.858727 Å^3
• Polar Surface Area: 92.47 Å^2