3-nitroquinoline-2,4-diol

• ChemBase ID: 816271
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1cc2c(cc1)c(c(c(n2)O)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(O)nc2c(c1O)cccc2
• InChI: InChI=1S/C9H6N2O4/c12-8-5-3-1-2-4-6(5)10-9(13)7(8)11(14)15/h1-4H,(H2,10,12,13)
• InChIKey: SHZUGBYEPDMAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitroquinoline-2,4-diol
• IUPAC Traditional name: 3-nitroquinoline-2,4-diol
• Synonyms: 2,4-DIHYDROXY-3-NITROQUINOLINE

Database IDs

• CAS Number: 15151-57-2

CALCULATED PROPERTIES

• Acid pKa: 7.632506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0551047
• LogD (pH = 7.4): 1.8632032
• Log P: 2.0582116
• Molar Refractivity: 50.5751 cm^3
• Polarizability: 20.056833 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%