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

• ChemBase ID: 308343
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: c1(C(=O)N2CCCCC2)cc(c[nH]1)Br
• Canonical SMILES: O=C(c1[nH]cc(c1)Br)N1CCCCC1
• InChI: InChI=1S/C10H13BrN2O/c11-8-6-9(12-7-8)10(14)13-4-2-1-3-5-13/h6-7,12H,1-5H2
• InChIKey: IGBNXEGULSVUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(4-bromo-1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 1-[(4-bromo-1H-pyrrol-2-yl)carbonyl]piperidine

Database IDs

• CAS Number: 900019-45-6
• MDL Number: MFCD07021325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8902421
• LogD (pH = 7.4): 1.8902376
• Log P: 1.8902422
• Molar Refractivity: 59.3309 cm^3
• Polarizability: 22.219448 Å^3
• Polar Surface Area: 36.1 Å^2