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

• ChemBase ID: 83760
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: [N+](=O)(c1c[nH]ccc1=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]ccc1=O
• InChI: InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)
• InChIKey: YUWOLBZMQDGRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-nitro-1H-pyridin-4-one
• Synonyms: 3-Nitropyridin-4-ol; 3-nitro-1,4-dihydropyridin-4-one

Database IDs

• CAS Number: 5435-54-1
• MDL Number: MFCD00128874; MFCD00051957
• PubChem SID: 162070877
• PubChem CID: 228506

CALCULATED PROPERTIES

• Acid pKa: 11.319996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.044039275
• LogD (pH = 7.4): 0.04399018
• Log P: 0.0440399
• Molar Refractivity: 32.9059 cm^3
• Polarizability: 11.991937 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%