4-bromo-2,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 310031
• Molecular Formular: C7H7BrN2
• Molecular Mass: 199.04788
• Monoisotopic Mass: 197.97926023
• SMILES: c1(c(c([nH]c1C)C)Br)C#N
• Canonical SMILES: N#Cc1c(C)[nH]c(c1Br)C
• InChI: InChI=1S/C7H7BrN2/c1-4-6(3-9)7(8)5(2)10-4/h10H,1-2H3
• InChIKey: YSAMLRMSYXSUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 4-bromo-2,5-dimethyl-1H-pyrrole-3-carbonitrile
• Synonyms: 4-bromo-2,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 562074-42-4
• MDL Number: MFCD21336982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0771015
• LogD (pH = 7.4): 2.0771015
• Log P: 2.0771015
• Molar Refractivity: 44.4606 cm^3
• Polarizability: 16.267351 Å^3
• Polar Surface Area: 39.58 Å^2