5-(furan-2-yl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 116031
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1(nc(no1)C)c1occc1
• Canonical SMILES: Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C7H6N2O2/c1-5-8-7(11-9-5)6-3-2-4-10-6/h2-4H,1H3
• InChIKey: KACGDCWCPJTRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(furan-2-yl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-(2-furyl)-3-methyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21091816
• PubChem SID: 162100857
• PubChem CID: 52903739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4125752
• LogD (pH = 7.4): 1.4125752
• Log P: 1.4125752
• Molar Refractivity: 48.791 cm^3
• Polarizability: 14.4071 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.435

Product Information

• Purity: 95+%