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

• ChemBase ID: 286722
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: Cc1cc(c[nH]c1=O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(=O)c(c1)C
• InChI: InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9)
• InChIKey: FPTYZBDNBMVYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methyl-5-nitro-1H-pyridin-2-one
• Synonyms: 3-Methyl-5-nitropyridin-2-ol

Database IDs

• CAS Number: 21901-34-8
• MDL Number: MFCD03095073
• PubChem SID: 180672253
• PubChem CID: 89097

CALCULATED PROPERTIES

• Acid pKa: 8.788505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.030313466
• LogD (pH = 7.4): 0.01513125
• 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

Product Information

• Purity: 97%