4-bromo-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 309921
• Molecular Formular: C7H7BrN2
• Molecular Mass: 199.04788
• Monoisotopic Mass: 197.97926023
• SMILES: n1(c(cc(c1C)Br)C#N)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)Br
• InChI: InChI=1S/C7H7BrN2/c1-5-7(8)3-6(4-9)10(5)2/h3H,1-2H3
• InChIKey: ALJTYVWCWBUADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-bromo-1,5-dimethylpyrrole-2-carbonitrile
• Synonyms: 4-bromo-1,5-dimethyl-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 142057-56-5
• MDL Number: MFCD20502411

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0212173
• LogD (pH = 7.4): 2.0212173
• Log P: 2.0212173
• Molar Refractivity: 44.0851 cm^3
• Polarizability: 16.261734 Å^3
• Polar Surface Area: 28.72 Å^2