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

• ChemBase ID: 120774
• Molecular Formular: C6H5BrN2
• Molecular Mass: 185.0213
• Monoisotopic Mass: 183.96361017
• SMILES: n1(c(cc(c1)Br)C#N)C
• Canonical SMILES: Cn1cc(cc1C#N)Br
• InChI: InChI=1S/C6H5BrN2/c1-9-4-5(7)2-6(9)3-8/h2,4H,1H3
• InChIKey: BDLUSUZCSSZHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917074
• PubChem SID: 162215127
• PubChem CID: 56698922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.821656
• LogD (pH = 7.4): 1.821656
• Log P: 1.821656
• Molar Refractivity: 38.9354 cm^3
• Polarizability: 14.529105 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true