2-formyl-3-(furan-2-yl)prop-2-enenitrile

• ChemBase ID: 86263
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: N#C/C(=C\c1ccco1)/C=O
• Canonical SMILES: O=C/C(=C/c1ccco1)/C#N
• InChI: InChI=1S/C8H5NO2/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4,6H
• InChIKey: ZDACVGXCCPUBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-3-(furan-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 2-formyl-3-(furan-2-yl)prop-2-enenitrile
• Synonyms: 2-formyl-3-(2-furyl)acrylonitrile

Database IDs

• MDL Number: MFCD03659725
• PubChem SID: 162073379
• PubChem CID: 6512306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8495753
• LogD (pH = 7.4): 0.8495753
• Log P: 0.8495753
• Molar Refractivity: 39.579 cm^3
• Polarizability: 14.334288 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true