3-chloro-1-(4-nitrophenyl)-1,2,5,6-tetrahydropyridin-2-one

• ChemBase ID: 290052
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: O=C1C(=CCCN1c1ccc([N+](=O)[O-])cc1)Cl
• Canonical SMILES: O=C1C(=CCCN1c1ccc(cc1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H9ClN2O3/c12-10-2-1-7-13(11(10)15)8-3-5-9(6-4-8)14(16)17/h2-6H,1,7H2
• InChIKey: DOUAPYNOGMHPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(4-nitrophenyl)-1,2,5,6-tetrahydropyridin-2-one
• IUPAC Traditional name: 3-chloro-1-(4-nitrophenyl)-5,6-dihydropyridin-2-one
• Synonyms: 3-Chloro-1-(4-nitrophenyl)-5,6-dihydropyridin-2(1H)-one

Database IDs

• CAS Number: 536760-29-9
• MDL Number: MFCD18207128
• PubChem SID: 180675583
• PubChem CID: 11687473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0733538
• LogD (pH = 7.4): 2.0733538
• Log P: 2.0733538
• Molar Refractivity: 63.7383 cm^3
• Polarizability: 23.557783 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%