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

• ChemBase ID: 802449
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: C1Cc2c(CC1=O)cc(cn2)[N+](=O)[O-]
• Canonical SMILES: O=C1CCc2c(C1)cc(cn2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c12-8-1-2-9-6(4-8)3-7(5-10-9)11(13)14/h3,5H,1-2,4H2
• InChIKey: IJORXSGGOFONAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.086474
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8425097
• LogD (pH = 7.4): 0.8425011
• Log P: 0.84251004
• Molar Refractivity: 47.9214 cm^3
• Polarizability: 18.077578 Å^3
• Polar Surface Area: 73.1 Å^2

PROPERTIES

Product Information

• Purity: 98%