4-methyl-5-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 261605
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1([N+](=O)[O-])c(cc(=O)[nH]c1)C
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(=O)cc1C
• InChI: InChI=1S/C6H6N2O3/c1-4-2-6(9)7-3-5(4)8(10)11/h2-3H,1H3,(H,7,9)
• InChIKey: AIEHUZHKFUNHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-methyl-5-nitro-1H-pyridin-2-one
• Synonyms: 4-methyl-5-nitro-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD00010690
• PubChem SID: 164317515
• PubChem CID: 345371

CALCULATED PROPERTIES

• Acid pKa: 9.005204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.131098
• LogD (pH = 7.4): -0.14039773
• Log P: -0.1309778
• Molar Refractivity: 38.5459 cm^3
• Polarizability: 13.8012495 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 190°C
• Hydrophobicity(logP): 0.01

Product Information

• Purity: 95%