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

• ChemBase ID: 310004
• Molecular Formular: C8H9BrN2
• Molecular Mass: 213.07446
• Monoisotopic Mass: 211.9949103
• SMILES: c1(c(n(c(c1Br)C)C)C)C#N
• Canonical SMILES: N#Cc1c(C)n(c(c1Br)C)C
• InChI: InChI=1S/C8H9BrN2/c1-5-7(4-10)8(9)6(2)11(5)3/h1-3H3
• InChIKey: ZGTFAXKHYWAEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22548407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3007774
• LogD (pH = 7.4): 2.3007774
• Log P: 2.3007774
• Molar Refractivity: 49.3573 cm^3
• Polarizability: 18.001278 Å^3
• Polar Surface Area: 28.72 Å^2