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

• ChemBase ID: 258466
• Molecular Formular: C9H7FN2O3
• Molecular Mass: 210.1618832
• Monoisotopic Mass: 210.04407031
• SMILES: c1([N+](=O)[O-])c(cc2NC(=O)CCc2c1)F
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)[N+](=O)[O-])F
• InChI: InChI=1S/C9H7FN2O3/c10-6-4-7-5(1-2-9(13)11-7)3-8(6)12(14)15/h3-4H,1-2H2,(H,11,13)
• InChIKey: KKIGZYNYRMWCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-nitro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-6-nitro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-fluoro-6-nitro-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD11857811
• PubChem SID: 164314376
• PubChem CID: 39869045

CALCULATED PROPERTIES

• Acid pKa: 12.894124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5993049
• LogD (pH = 7.4): 1.5993036
• Log P: 1.599305
• Molar Refractivity: 51.727 cm^3
• Polarizability: 18.04703 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%