8-nitroquinolin-5-ol

• ChemBase ID: 287069
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: Oc1ccc(c2c1cccn2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1nccc2)O
• InChI: InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)9-6(8)2-1-5-10-9/h1-5,12H
• InChIKey: GBFQOBPPJULZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitroquinolin-5-ol
• IUPAC Traditional name: 8-nitroquinolin-5-ol
• Synonyms: 5-Hydroxy-8-nitroquinoline

Database IDs

• CAS Number: 4008-48-4
• MDL Number: MFCD00006791
• PubChem SID: 180672600
• PubChem CID: 3902253

CALCULATED PROPERTIES

• Acid pKa: 6.287736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7020701
• LogD (pH = 7.4): 0.662376
• Log P: 1.7673193
• Molar Refractivity: 48.2807 cm^3
• Polarizability: 19.419273 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%