4-hydroxy-3-nitro-1,2-dihydroquinolin-2-one

• ChemBase ID: 246096
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(=O)[nH]c2c(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: 4-hydroxy-3-nitro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-3-nitro-1H-quinolin-2-one
• Synonyms: 4-hydroxy-3-nitro-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD00100916
• PubChem SID: 164302006
• PubChem CID: 54680162

CALCULATED PROPERTIES

• Acid pKa: 4.17718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7250942
• LogD (pH = 7.4): -2.0777206
• Log P: 0.6045837
• Molar Refractivity: 53.4652 cm^3
• Polarizability: 18.777786 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.835

Product Information

• Purity: 95%