2-(5-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 254970
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1([N+](=O)[O-])cn(c(=O)cc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(ccc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O4/c8-6(11)4-9-3-5(10(13)14)1-2-7(9)12/h1-3H,4H2,(H2,8,11)
• InChIKey: LMTQBEKCIGHCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: 2-(5-nitro-2-oxopyridin-1-yl)acetamide
• Synonyms: 2-(5-nitro-2-oxopyridin-1(2H)-yl)acetamide

Database IDs

• MDL Number: MFCD09863445
• PubChem SID: 164310880
• PubChem CID: 25489698

CALCULATED PROPERTIES

• Acid pKa: 15.187493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4796224
• LogD (pH = 7.4): -1.4796222
• Log P: -1.4796224
• Molar Refractivity: 47.0674 cm^3
• Polarizability: 16.953226 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 157°C
• Hydrophobicity(logP): -1.038

Product Information

• Purity: 95%