1-ethyl-4-formyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 309621
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1(c(cc(c1)C=O)C#N)CC
• Canonical SMILES: O=Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C8H8N2O/c1-2-10-5-7(6-11)3-8(10)4-9/h3,5-6H,2H2,1H3
• InChIKey: NCJZTGAMMGYNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-formyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-formylpyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-formyl-1H-pyrrole-2-carbonitrile

Database IDs

• MDL Number: MFCD18447677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1222136
• LogD (pH = 7.4): 1.1222136
• Log P: 1.1222136
• Molar Refractivity: 42.6452 cm^3
• Polarizability: 15.377246 Å^3
• Polar Surface Area: 45.79 Å^2