2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 311013
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1(c(=O)n(c2c(c1)C(=O)CCC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2C(=O)CCCc2n(c1=O)c1ccccc1
• InChI: InChI=1S/C16H13NO4/c18-14-8-4-7-13-11(14)9-12(16(20)21)15(19)17(13)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,20,21)
• InChIKey: FJSNSFADDNXWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylic acid
• Synonyms: 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 125885-51-0
• MDL Number: MFCD00981288

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1267347
• LogD (pH = 7.4): -1.4646184
• Log P: 1.7672553
• Molar Refractivity: 76.911 cm^3
• Polarizability: 28.611544 Å^3
• Polar Surface Area: 74.68 Å^2