5-formylfuran-2-carbonitrile

• ChemBase ID: 278896
• Molecular Formular: C6H3NO2
• Molecular Mass: 121.09352
• Monoisotopic Mass: 121.01637834
• SMILES: o1c(C#N)ccc1C=O
• Canonical SMILES: O=Cc1ccc(o1)C#N
• InChI: InChI=1S/C6H3NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
• InChIKey: PUQKOVRPNHYQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylfuran-2-carbonitrile
• IUPAC Traditional name: 5-formylfuran-2-carbonitrile
• Synonyms: 5-formylfuran-2-carbonitrile

Database IDs

• CAS Number: 42061-89-2
• MDL Number: MFCD08236798
• PubChem SID: 164334806
• PubChem CID: 642139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5220921
• LogD (pH = 7.4): 0.5220921
• Log P: 0.5220921
• Molar Refractivity: 30.632 cm^3
• Polarizability: 10.998263 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.39

Product Information

• Purity: 95%; 98%