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

• ChemBase ID: 275087
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1([N+](=O)[O-])c(=O)[nH]ccc1C
• Canonical SMILES: [O-][N+](=O)c1c(C)cc[nH]c1=O
• InChI: InChI=1S/C6H6N2O3/c1-4-2-3-7-6(9)5(4)8(10)11/h2-3H,1H3,(H,7,9)
• InChIKey: HZCWTTHQRMHIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-methyl-3-nitro-1H-pyridin-2-one
• Synonyms: 2-Hydroxy-4-methyl-3-nitropyridine; 4-methyl-3-nitro-1,2-dihydropyridin-2-one

Database IDs

• CAS Number: 21901-18-8
• MDL Number: MFCD00010689
• PubChem SID: 164330997
• PubChem CID: 345370

CALCULATED PROPERTIES

• Acid pKa: 8.850632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.030339845
• LogD (pH = 7.4): 0.017141962
• Log P: 0.030511422
• Molar Refractivity: 37.6168 cm^3
• Polarizability: 13.8012495 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.01

Product Information

• Purity: 95%; 95+%