6-nitro-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 276581
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: [N+](=O)(c1cc2C(=O)CCNc2cc1)[O-]
• Canonical SMILES: O=C1CCNc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c12-9-3-4-10-8-2-1-6(11(13)14)5-7(8)9/h1-2,5,10H,3-4H2
• InChIKey: VUGQRUWCTOCECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 6-nitro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 6-nitro-1,2,3,4-tetrahydroquinolin-4-one; 6-NITRO-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 57445-29-1
• MDL Number: MFCD10697719
• PubChem SID: 164332491
• PubChem CID: 12249189

CALCULATED PROPERTIES

• Acid pKa: 11.100219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5319964
• LogD (pH = 7.4): 1.5319151
• Log P: 1.5319974
• Molar Refractivity: 51.1154 cm^3
• Polarizability: 18.243732 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.228

Product Information

• Purity: 95%; 98%