6-nitro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

• ChemBase ID: 273469
• Molecular Formular: C10H6N2O5
• Molecular Mass: 234.16504
• Monoisotopic Mass: 234.0276713
• SMILES: c1(c2c([nH]c(=O)c1)ccc([N+](=O)[O-])c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O5/c13-9-4-7(10(14)15)6-3-5(12(16)17)1-2-8(6)11-9/h1-4H,(H,11,13)(H,14,15)
• InChIKey: YCUYSGICYXXUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-nitro-2-oxo-1H-quinoline-4-carboxylic acid
• Synonyms: 6-nitro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD00681028
• PubChem SID: 164329379
• PubChem CID: 249993

CALCULATED PROPERTIES

• Acid pKa: 2.1617205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0944216
• LogD (pH = 7.4): -2.4928486
• Log P: 1.0282137
• Molar Refractivity: 58.6031 cm^3
• Polarizability: 20.546984 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 375 - 377°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%