5-(1,3-dioxolan-2-yl)furan-2-carbonitrile

• ChemBase ID: 284436
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(oc(C#N)cc1)C1OCCO1
• Canonical SMILES: N#Cc1ccc(o1)C1OCCO1
• InChI: InChI=1S/C8H7NO3/c9-5-6-1-2-7(12-6)8-10-3-4-11-8/h1-2,8H,3-4H2
• InChIKey: IMSNMXJHEJEDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxolan-2-yl)furan-2-carbonitrile
• IUPAC Traditional name: 5-(1,3-dioxolan-2-yl)furan-2-carbonitrile
• Synonyms: 5-(1,3-dioxolan-2-yl)furan-2-carbonitrile

Database IDs

• MDL Number: MFCD22196679
• PubChem SID: 180669967
• PubChem CID: 72124410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7927441
• LogD (pH = 7.4): 0.7927441
• Log P: 0.7927441
• Molar Refractivity: 39.4272 cm^3
• Polarizability: 15.292813 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%