6-nitroquinolin-4-ol

• ChemBase ID: 293579
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: Oc1ccnc2c1cc(cc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(O)ccn2
• InChI: InChI=1S/C9H6N2O3/c12-9-3-4-10-8-2-1-6(11(13)14)5-7(8)9/h1-5H,(H,10,12)
• InChIKey: MGCGVNRWZOHFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroquinolin-4-ol
• IUPAC Traditional name: 6-nitroquinolin-4-ol
• Synonyms: 6-Nitroquinolin-4-ol

Database IDs

• CAS Number: 23432-42-0
• PubChem SID: 180679110
• PubChem CID: 254285

CALCULATED PROPERTIES

• Acid pKa: 8.652031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7668744
• LogD (pH = 7.4): 1.7441505
• Log P: 1.7673193
• Molar Refractivity: 48.2807 cm^3
• Polarizability: 19.409382 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%