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

• ChemBase ID: 294468
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: O=[N+]([O-])c1c[nH]c(=O)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)
• InChIKey: XKWSQIMYNVLGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5418-51-9
• MDL Number: MFCD00006276
• PubChem SID: 180679999
• PubChem CID: 79453

CALCULATED PROPERTIES

• Acid pKa: 8.535474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36539346
• LogD (pH = 7.4): -0.39211032
• Log P: -0.36503908
• Molar Refractivity: 33.2597 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: 98%