4-bromo-N-cyclopropyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 267151
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: c1(C(=O)NC2CC2)cc(c[nH]1)Br
• Canonical SMILES: O=C(c1[nH]cc(c1)Br)NC1CC1
• InChI: InChI=1S/C8H9BrN2O/c9-5-3-7(10-4-5)8(12)11-6-1-2-6/h3-4,6,10H,1-2H2,(H,11,12)
• InChIKey: XWYDFKPEUPOQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopropyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-bromo-N-cyclopropyl-1H-pyrrole-2-carboxamide
• Synonyms: 4-bromo-N-cyclopropyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD12145178
• PubChem SID: 164323061
• PubChem CID: 43410889

CALCULATED PROPERTIES

• Acid pKa: 12.38864
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2817645
• LogD (pH = 7.4): 1.2817603
• Log P: 1.2817646
• Molar Refractivity: 49.5034 cm^3
• Polarizability: 18.60757 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%