3-bromo-5-nitro-3,4-dihydropyridin-4-one

• ChemBase ID: 293019
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: [O-][N+](=O)C1=CN=CC(Br)C1=O
• Canonical SMILES: [O-][N+](=O)C1=CN=CC(C1=O)Br
• InChI: InChI=1S/C5H3BrN2O3/c6-3-1-7-2-4(5(3)9)8(10)11/h1-3H
• InChIKey: RHKWSWDUJIMWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitro-3,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-bromo-5-nitro-3H-pyridin-4-one
• Synonyms: 3-Bromo-5-nitropyridin-4(1H)-one

Database IDs

• CAS Number: 70149-42-7
• PubChem SID: 180678550
• PubChem CID: 73994940

CALCULATED PROPERTIES

• Acid pKa: 4.7215385
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28951406
• LogD (pH = 7.4): -1.9796499
• Log P: 0.5537717
• Molar Refractivity: 39.5936 cm^3
• Polarizability: 14.89771 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%