4-bromo-5-methyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 309884
• Molecular Formular: C6H5BrN2
• Molecular Mass: 185.0213
• Monoisotopic Mass: 183.96361017
• SMILES: [nH]1c(c(cc1C#N)Br)C
• Canonical SMILES: N#Cc1cc(c([nH]1)C)Br
• InChI: InChI=1S/C6H5BrN2/c1-4-6(7)2-5(3-8)9-4/h2,9H,1H3
• InChIKey: BPHUOCGIYKCJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-bromo-5-methyl-1H-pyrrole-2-carbonitrile
• Synonyms: 4-bromo-5-methyl-1H-pyrrole-2-carbonitrile

Database IDs

• MDL Number: MFCD20502407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7975411
• LogD (pH = 7.4): 1.7975401
• Log P: 1.7975411
• Molar Refractivity: 39.1884 cm^3
• Polarizability: 14.532945 Å^3
• Polar Surface Area: 39.58 Å^2