2-hydroxy-6-nitroquinoline-3-carboxylic acid

• ChemBase ID: 797059
• Molecular Formular: C10H6N2O5
• Molecular Mass: 234.16504
• Monoisotopic Mass: 234.0276713
• SMILES: c1cc2c(cc1[N+](=O)[O-])cc(c(n2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cc(ccc2nc1O)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O5/c13-9-7(10(14)15)4-5-3-6(12(16)17)1-2-8(5)11-9/h1-4H,(H,11,13)(H,14,15)
• InChIKey: MBKQRJOWRRDAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-nitroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-nitroquinoline-3-carboxylic acid
• Synonyms: 2-Hydroxy-6-nitroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 85870-49-1

CALCULATED PROPERTIES

• Acid pKa: 3.4693139
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6479934
• LogD (pH = 7.4): -0.71587366
• Log P: 2.6693597
• Molar Refractivity: 55.8504 cm^3
• Polarizability: 21.828415 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%