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

• ChemBase ID: 101986
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1([N+](=O)[O-])c(=O)[nH]ccc1
• Canonical SMILES: [O-][N+](=O)c1ccc[nH]c1=O
• InChI: InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)
• InChIKey: BOAFCICMVMFLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-nitro-1H-pyridin-2-one
• Synonyms: 3-nitro-1,2-dihydropyridin-2-one; 3-nitropyridin-2(1H)-one

Database IDs

• CAS Number: 6332-56-5
• MDL Number: MFCD00955640; MFCD00006270
• PubChem SID: 162088078
• PubChem CID: 22793

CALCULATED PROPERTIES

• Acid pKa: 8.568653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2131782
• LogD (pH = 7.4): -0.23800132
• Log P: -0.21284986
• Molar Refractivity: 33.3348 cm^3
• Polarizability: 11.991937 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.409

Product Information

• Purity: 95%; 97%; 98%