5-bromo-1H-pyrrole-2-carboxamide

• ChemBase ID: 291964
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: NC(=O)c1ccc(Br)[nH]1
• Canonical SMILES: NC(=O)c1ccc([nH]1)Br
• InChI: InChI=1S/C5H5BrN2O/c6-4-2-1-3(8-4)5(7)9/h1-2,8H,(H2,7,9)
• InChIKey: IUCIXLJBQZTUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17543-94-1
• PubChem SID: 180677495
• PubChem CID: 10419997

CALCULATED PROPERTIES

• Acid pKa: 11.600899
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.29287896
• LogD (pH = 7.4): 0.2928555
• Log P: 0.29287946
• Molar Refractivity: 37.1775 cm^3
• Polarizability: 13.952092 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%