5-tert-butyl-1,3,4-oxadiazole-2-carbaldehyde

• ChemBase ID: 803265
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: o1c(nnc1C(C)(C)C)C=O
• Canonical SMILES: O=Cc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C7H10N2O2/c1-7(2,3)6-9-8-5(4-10)11-6/h4H,1-3H3
• InChIKey: ZDZYEXPSLPDMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3,4-oxadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-tert-butyl-1,3,4-oxadiazole-2-carbaldehyde
• Synonyms: 5-TERT-BUTYL-1,3,4-OXADIAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2560267
• LogD (pH = 7.4): 1.2560267
• Log P: 1.2560267
• Molar Refractivity: 41.1747 cm^3
• Polarizability: 14.707414 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%