6-nitro-2,3-dihydroquinolin-2-one

• ChemBase ID: 292692
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [O-][N+](=O)c1cc2=CCC(=O)N=c2cc1
• Canonical SMILES: O=C1CC=c2c(=N1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O3/c12-9-4-1-6-5-7(11(13)14)2-3-8(6)10-9/h1-3,5H,4H2
• InChIKey: SVAJGQURIQFPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydroquinolin-2-one
• IUPAC Traditional name: 6-nitro-3H-quinolin-2-one
• Synonyms: 6-Nitroquinolin-2(1H)-one

Database IDs

• CAS Number: 64495-55-2
• PubChem SID: 180678223
• PubChem CID: 73994936

CALCULATED PROPERTIES

• Acid pKa: 6.164919
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12015776
• LogD (pH = 7.4): -1.0496505
• Log P: 0.20514356
• Molar Refractivity: 50.7688 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+%