4-chloro-6-methyl-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 806413
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: [nH]1c(=O)c(c(cc1C)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)cc([nH]c1=O)C
• InChI: InChI=1S/C6H5ClN2O3/c1-3-2-4(7)5(9(11)12)6(10)8-3/h2H,1H3,(H,8,10)
• InChIKey: LXOGQFQXRSVZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-chloro-6-methyl-3-nitro-1H-pyridin-2-one
• Synonyms: 4-CHLORO-6-METHYL-3-NITROPYRIDIN-2(1H)-ONE

Database IDs

• CAS Number: 95835-64-6

CALCULATED PROPERTIES

• Acid pKa: 7.599404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49477226
• LogD (pH = 7.4): 0.31536224
• Log P: 0.4978193
• Molar Refractivity: 43.8701 cm^3
• Polarizability: 15.748252 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%