3-bromo-5-chloro-2-(1H-pyrrol-1-yl)pyridine

• ChemBase ID: 308360
• Molecular Formular: C9H6BrClN2
• Molecular Mass: 257.51434
• Monoisotopic Mass: 255.94028788
• SMILES: c1(ncc(cc1Br)Cl)n1cccc1
• Canonical SMILES: Clc1cnc(c(c1)Br)n1cccc1
• InChI: InChI=1S/C9H6BrClN2/c10-8-5-7(11)6-12-9(8)13-3-1-2-4-13/h1-6H
• InChIKey: ZDBUEASBIAUXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-(1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-chloro-2-(pyrrol-1-yl)pyridine
• Synonyms: 3-bromo-5-chloro-2-(1H-pyrrol-1-yl)pyridine

Database IDs

• CAS Number: 866137-10-2
• MDL Number: MFCD03305814

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6843307
• LogD (pH = 7.4): 3.6843467
• Log P: 3.684347
• Molar Refractivity: 66.3946 cm^3
• Polarizability: 21.485674 Å^3
• Polar Surface Area: 17.82 Å^2