3-nitro-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase ID: 803107
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: C1Cc2c(C(=O)C1)cc(cn2)[N+](=O)[O-]
• Canonical SMILES: O=C1CCCc2c1cc(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c12-9-3-1-2-8-7(9)4-6(5-10-8)11(13)14/h4-5H,1-3H2
• InChIKey: GQZRZLJUYXQTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 3-nitro-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 3-NITRO-5,6,7,8-TETRAHYDROQUINOLIN-5-ONE

CALCULATED PROPERTIES

• Acid pKa: 15.381823
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87735236
• LogD (pH = 7.4): 0.8773524
• Log P: 0.8773524
• Molar Refractivity: 48.0665 cm^3
• Polarizability: 18.063251 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%