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

• ChemBase ID: 309643
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: n1(c(C#N)ccc1)CC
• Canonical SMILES: N#Cc1cccn1CC
• InChI: InChI=1S/C7H8N2/c1-2-9-5-3-4-7(9)6-8/h3-5H,2H2,1H3
• InChIKey: ZFGBIFTUNFGCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101001-59-6
• MDL Number: MFCD12923637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4097112
• LogD (pH = 7.4): 1.4097112
• Log P: 1.4097112
• Molar Refractivity: 36.0612 cm^3
• Polarizability: 13.470687 Å^3
• Polar Surface Area: 28.72 Å^2