2-(4-nitrophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 311470
• Molecular Formular: C16H10N2O4
• Molecular Mass: 294.2616
• Monoisotopic Mass: 294.06405681
• SMILES: [N+](=O)(c1ccc(c2nc3c(c(c2)C(=O)O)cccc3)cc1)[O-]
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H10N2O4/c19-16(20)13-9-15(17-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)18(21)22/h1-9H,(H,19,20)
• InChIKey: PLSLMNLMCJRXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-nitrophenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(4-nitrophenyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 70097-13-1
• MDL Number: MFCD01798330

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8286878
• LogD (pH = 7.4): 0.40534315
• Log P: 3.7615433
• Molar Refractivity: 78.3202 cm^3
• Polarizability: 32.07975 Å^3
• Polar Surface Area: 93.33 Å^2