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

• ChemBase ID: 309801
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: [nH]1c(C#N)ccc1CC
• Canonical SMILES: CCc1ccc([nH]1)C#N
• InChI: InChI=1S/C7H8N2/c1-2-6-3-4-7(5-8)9-6/h3-4,9H,2H2,1H3
• InChIKey: JJHPJKNNGFQBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982762

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.551311
• LogD (pH = 7.4): 1.5513109
• Log P: 1.551311
• Molar Refractivity: 36.0896 cm^3
• Polarizability: 13.473236 Å^3
• Polar Surface Area: 39.58 Å^2