2-(propan-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 287823
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: CC(c1nnco1)C
• Canonical SMILES: CC(c1ocnn1)C
• InChI: InChI=1S/C5H8N2O/c1-4(2)5-7-6-3-8-5/h3-4H,1-2H3
• InChIKey: IYKCETRGBFKTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-isopropyl-1,3,4-oxadiazole
• Synonyms: 2-Isopropyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 149324-24-3
• MDL Number: MFCD16877051
• PubChem SID: 180673354
• PubChem CID: 10486815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32127234
• LogD (pH = 7.4): 0.3212724
• Log P: 0.3212724
• Molar Refractivity: 30.6257 cm^3
• Polarizability: 10.924179 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%