6-nitro-3,4-dihydroquinolin-4-one

• ChemBase ID: 292690
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [O-][N+](=O)c1cc2c(cc1)N=CCC2=O
• Canonical SMILES: O=C1CC=Nc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O3/c12-9-3-4-10-8-2-1-6(11(13)14)5-7(8)9/h1-2,4-5H,3H2
• InChIKey: LNTXADAGZCZXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-3,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-nitro-3H-quinolin-4-one
• Synonyms: 6-Nitroquinolin-4(1H)-one

Database IDs

• CAS Number: 21873-49-4
• PubChem SID: 180678221
• PubChem CID: 287209

CALCULATED PROPERTIES

• Acid pKa: 6.2338667
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2909945
• LogD (pH = 7.4): 0.17558677
• Log P: 1.3930025
• Molar Refractivity: 50.8876 cm^3
• Polarizability: 17.81482 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%