5-bromo-1H-pyrrole-2-carbonitrile

• ChemBase ID: 292375
• Molecular Formular: C5H3BrN2
• Molecular Mass: 170.99472
• Monoisotopic Mass: 169.94796011
• SMILES: Brc1ccc([nH]1)C#N
• Canonical SMILES: Brc1ccc([nH]1)C#N
• InChI: InChI=1S/C5H3BrN2/c6-5-2-1-4(3-7)8-5/h1-2,8H
• InChIKey: ICKKJIMPEICFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 5-bromo-1H-pyrrole-2-carbonitrile
• Synonyms: 5-Bromo-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 36953-44-3
• PubChem SID: 180677906
• PubChem CID: 70577839

CALCULATED PROPERTIES

• Acid pKa: 11.758941
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2983352
• LogD (pH = 7.4): 1.2983186
• Log P: 1.2983353
• Molar Refractivity: 33.8207 cm^3
• Polarizability: 12.84328 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%