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

• ChemBase ID: 58246
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1([N+](=O)[O-])c(=O)c2c([nH]c1)cccc2
• Canonical SMILES: [O-][N+](=O)c1c[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)
• InChIKey: ZWISCKSGNCMAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-nitro-1H-quinolin-4-one
• Synonyms: 3-Nitroquinolin-4(1H)-one

Database IDs

• CAS Number: 50332-66-6
• MDL Number: MFCD01820324
• PubChem SID: 162063009
• PubChem CID: 316988

CALCULATED PROPERTIES

• Acid pKa: 6.9731693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.697277
• LogD (pH = 7.4): 1.2002995
• Log P: 1.7109182
• Molar Refractivity: 51.3124 cm^3
• Polarizability: 18.029985 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false