6-nitroquinoline-2-carboxylic acid

• ChemBase ID: 236958
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: [N+](=O)(c1cc2c(nc(C(=O)O)cc2)cc1)[O-]
• Canonical SMILES: OC(=O)c1ccc2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O4/c13-10(14)9-3-1-6-5-7(12(15)16)2-4-8(6)11-9/h1-5H,(H,13,14)
• InChIKey: CFOGTLCSNDGABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08436460
• PubChem SID: 164292868
• PubChem CID: 12324258

CALCULATED PROPERTIES

• Acid pKa: 0.85544664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17123477
• LogD (pH = 7.4): -1.2381779
• Log P: 1.3571563
• Molar Refractivity: 54.1882 cm^3
• Polarizability: 21.175526 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.159

Product Information

• Purity: 95%