8-nitro-2,3-dihydroquinolin-2-one

• ChemBase ID: 292695
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [O-][N+](=O)c1cccc2=CCC(=O)N=c12
• Canonical SMILES: O=C1CC=c2c(=N1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O3/c12-8-5-4-6-2-1-3-7(11(13)14)9(6)10-8/h1-4H,5H2
• InChIKey: XTEPTIMAPAHMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-2,3-dihydroquinolin-2-one
• IUPAC Traditional name: 8-nitro-3H-quinolin-2-one
• Synonyms: 8-Nitroquinolin-2(1H)-one

Database IDs

• CAS Number: 7461-12-3
• PubChem SID: 180678226
• PubChem CID: 73994937

CALCULATED PROPERTIES

• Acid pKa: 6.332747
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29781938
• LogD (pH = 7.4): -0.7423059
• Log P: 0.35733277
• Molar Refractivity: 50.8439 cm^3
• Polarizability: 17.89729 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%