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

• ChemBase ID: 276583
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: [N+](=O)(c1cc2c(C(=O)CCN2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)NCCC2=O
• InChI: InChI=1S/C9H8N2O3/c12-9-3-4-10-8-5-6(11(13)14)1-2-7(8)9/h1-2,5,10H,3-4H2
• InChIKey: BQIJYYUJEBALJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 7-nitro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 7-nitro-1,2,3,4-tetrahydroquinolin-4-one

Database IDs

• MDL Number: MFCD19382229
• PubChem SID: 164332493
• PubChem CID: 14501408

CALCULATED PROPERTIES

• Acid pKa: 10.555286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5319504
• LogD (pH = 7.4): 1.531709
• Log P: 1.5319974
• Molar Refractivity: 52.1196 cm^3
• Polarizability: 18.244925 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.228

Product Information

• Purity: 95%