4,6-dimethyl-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 58248
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(=O)[nH]c(cc1C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C7H8N2O3/c1-4-3-5(2)8-7(10)6(4)9(11)12/h3H,1-2H3,(H,8,10)
• InChIKey: NACUUHJKIYEVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-nitro-1H-pyridin-2-one
• Synonyms: 4,6-Dimethyl-3-nitropyridin-2(1H)-one; 4,6-dimethyl-3-nitro-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD06809625
• PubChem SID: 162063011
• PubChem CID: 535972

CALCULATED PROPERTIES

• Acid pKa: 9.183075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22320431
• LogD (pH = 7.4): 0.2170012
• Log P: 0.22328413
• Molar Refractivity: 44.4401 cm^3
• Polarizability: 15.617422 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.509

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%