5-phenyl-2-(1H-pyrrol-1-yl)furan-3-carbonitrile

• ChemBase ID: 76525
• Molecular Formular: C15H10N2O
• Molecular Mass: 234.2527
• Monoisotopic Mass: 234.07931295
• SMILES: n1(c2c(cc(o2)c2ccccc2)C#N)cccc1
• Canonical SMILES: N#Cc1cc(oc1n1cccc1)c1ccccc1
• InChI: InChI=1S/C15H10N2O/c16-11-13-10-14(12-6-2-1-3-7-12)18-15(13)17-8-4-5-9-17/h1-10H
• InChIKey: DHRZFQAQKZPEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2-(1H-pyrrol-1-yl)furan-3-carbonitrile
• IUPAC Traditional name: 5-phenyl-2-(pyrrol-1-yl)furan-3-carbonitrile
• Synonyms: 3-Cyano-5-phenyl-2-(1-pyrrolyl)furan

Database IDs

• MDL Number: MFCD02368566
• PubChem SID: 162041429
• PubChem CID: 730898

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9523
• LogD (pH = 7.4): 2.9523
• Log P: 2.9523
• Molar Refractivity: 78.3124 cm^3
• Polarizability: 27.334032 Å^3
• Polar Surface Area: 41.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant