1-[(4-chloro-3-nitrophenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 239162
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: [N+](=O)(c1c(ccc(c1)Cn1c(=O)cccc1)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)Cn1ccccc1=O
• InChI: InChI=1S/C12H9ClN2O3/c13-10-5-4-9(7-11(10)15(17)18)8-14-6-2-1-3-12(14)16/h1-7H,8H2
• InChIKey: SSAFFAHNLBIJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-nitrophenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(4-chloro-3-nitrophenyl)methyl]pyridin-2-one
• Synonyms: 1-[(4-chloro-3-nitrophenyl)methyl]-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD11547889
• PubChem SID: 164295072
• PubChem CID: 43350311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5090399
• LogD (pH = 7.4): 2.5090399
• Log P: 2.5090399
• Molar Refractivity: 69.6841 cm^3
• Polarizability: 25.20084 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%