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

• ChemBase ID: 162914
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: c1c(c[nH]c(=O)c1[N+](=O)[O-])Br
• Canonical SMILES: Brc1c[nH]c(=O)c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3BrN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
• InChIKey: WXRLCVUDLFFTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-bromo-3-nitro-1H-pyridin-2-one
• Synonyms: 5-Bromo-3-nitro-2-pyridinol, 5-Bromo-2-hydroxy-3-nitropyridine; 5-Bromo-3-nitro-2(1H)-pyridinone; 5-Bromo-2-hydroxy-3-nitropyridine

Database IDs

• CAS Number: 15862-34-7
• MDL Number: MFCD00023473
• PubChem SID: 162257049
• PubChem CID: 85147

CALCULATED PROPERTIES

• Acid pKa: 7.288772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45425275
• LogD (pH = 7.4): 0.15994675
• Log P: 0.46045452
• Molar Refractivity: 40.869 cm^3
• Polarizability: 15.046141 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 246-248°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 97%