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

• ChemBase ID: 267152
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: c1(n(cc(c1)Br)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cc(cn1C)Br)NC1CC1
• InChI: InChI=1S/C9H11BrN2O/c1-12-5-6(10)4-8(12)9(13)11-7-2-3-7/h4-5,7H,2-3H2,1H3,(H,11,13)
• InChIKey: USDNKLBMISLICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10557840
• PubChem SID: 164323062
• PubChem CID: 24244175

CALCULATED PROPERTIES

• Acid pKa: 15.464797
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5054405
• LogD (pH = 7.4): 1.5054406
• Log P: 1.5054406
• Molar Refractivity: 54.4001 cm^3
• Polarizability: 20.337833 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%