4-bromo-2-(pyrrolidine-1-carbonyl)-1H-pyrrole

• ChemBase ID: 260080
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: c1(C(=O)N2CCCC2)cc(c[nH]1)Br
• Canonical SMILES: O=C(c1[nH]cc(c1)Br)N1CCCC1
• InChI: InChI=1S/C9H11BrN2O/c10-7-5-8(11-6-7)9(13)12-3-1-2-4-12/h5-6,11H,1-4H2
• InChIKey: KUHKMOJHPPUYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(pyrrolidine-1-carbonyl)-1H-pyrrole
• IUPAC Traditional name: 4-bromo-2-(pyrrolidine-1-carbonyl)-1H-pyrrole
• Synonyms: 4-bromo-2-(pyrrolidin-1-ylcarbonyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD10635100
• PubChem SID: 164315990
• PubChem CID: 18108589

CALCULATED PROPERTIES

• Acid pKa: 12.352128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4456733
• LogD (pH = 7.4): 1.4456689
• Log P: 1.4456736
• Molar Refractivity: 54.7299 cm^3
• Polarizability: 20.41076 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.219

Product Information

• Purity: 95%