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

• ChemBase ID: 309937
• Molecular Formular: C7H7BrN2
• Molecular Mass: 199.04788
• Monoisotopic Mass: 197.97926023
• SMILES: [nH]1c(c(cc1C#N)Br)CC
• Canonical SMILES: CCc1[nH]c(cc1Br)C#N
• InChI: InChI=1S/C7H7BrN2/c1-2-7-6(8)3-5(4-9)10-7/h3,10H,2H2,1H3
• InChIKey: OIGZTXWITAYCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21364404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3200636
• LogD (pH = 7.4): 2.320062
• Log P: 2.3200636
• Molar Refractivity: 43.7124 cm^3
• Polarizability: 16.333961 Å^3
• Polar Surface Area: 39.58 Å^2