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

• ChemBase ID: 803263
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: o1c(nnc1C(C)C)C=O
• Canonical SMILES: O=Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C6H8N2O2/c1-4(2)6-8-7-5(3-9)10-6/h3-4H,1-2H3
• InChIKey: KGBUOKNVAMGDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,3,4-oxadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-isopropyl-1,3,4-oxadiazole-2-carbaldehyde
• Synonyms: 5-(PROPAN-2-YL)-1,3,4-OXADIAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7000124
• LogD (pH = 7.4): 0.7000124
• Log P: 0.7000124
• Molar Refractivity: 36.6737 cm^3
• Polarizability: 12.889476 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%