6,8-dinitro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 812113
• Molecular Formular: C9H7N3O5
• Molecular Mass: 237.16898
• Monoisotopic Mass: 237.03857034
• SMILES: c1c(c2c(cc1[N+](=O)[O-])CCC(=O)N2)[N+](=O)[O-]
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O5/c13-8-2-1-5-3-6(11(14)15)4-7(12(16)17)9(5)10-8/h3-4H,1-2H2,(H,10,13)
• InChIKey: QPKRLMNDXKBONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dinitro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6,8-dinitro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6,8-DINITRO-3,4-DIHYDRO-1H-QUINOLIN-2-ONE

Database IDs

• CAS Number: 296759-27-8

CALCULATED PROPERTIES

• Acid pKa: 10.515342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3965832
• LogD (pH = 7.4): 1.396271
• Log P: 1.3965873
• Molar Refractivity: 56.8269 cm^3
• Polarizability: 20.29502 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%