2-bromopyridin-1-ium-1-olate

• ChemBase ID: 77405
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: [n+]1(c(cccc1)Br)[O-]
• Canonical SMILES: Brc1cccc[n+]1[O-]
• InChI: InChI=1S/C5H4BrNO/c6-5-3-1-2-4-7(5)8/h1-4H
• InChIKey: NJCMNBWUKHLGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridin-1-ium-1-olate
• IUPAC Traditional name: 2-bromopyridin-1-ium-1-olate
• Synonyms: 2-Bromopyridine-N-oxide

Database IDs

• MDL Number: MFCD05663705
• PubChem SID: 162042278
• PubChem CID: 300057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.48211133
• LogD (pH = 7.4): 0.48211154
• Log P: 0.48211154
• Molar Refractivity: 34.9639 cm^3
• Polarizability: 12.922172 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant