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

• ChemBase ID: 816188
• Molecular Formular: C9H7ClN2O3
• Molecular Mass: 226.61648
• Monoisotopic Mass: 226.01451977
• SMILES: c1(cc2c(cc1)CC(C(=O)N2)[N+](=O)[O-])Cl
• Canonical SMILES: O=C1Nc2cc(Cl)ccc2CC1[N+](=O)[O-]
• InChI: InChI=1S/C9H7ClN2O3/c10-6-2-1-5-3-8(12(14)15)9(13)11-7(5)4-6/h1-2,4,8H,3H2,(H,11,13)
• InChIKey: JXGOSNKBNBJAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-nitro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-nitro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-CHLORO-3-NITRO-3,4-DIHYDRO-1H-QUINOLIN-2-ONE

Database IDs

• CAS Number: 147778-05-0

CALCULATED PROPERTIES

• Acid pKa: 5.7442594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6013379
• LogD (pH = 7.4): 0.1458128
• Log P: 1.7970093
• Molar Refractivity: 53.805 cm^3
• Polarizability: 20.237549 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%