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

• ChemBase ID: 803155
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: o1nc(nc1C=O)C(C)(C)C
• Canonical SMILES: O=Cc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C7H10N2O2/c1-7(2,3)6-8-5(4-10)11-9-6/h4H,1-3H3
• InChIKey: ZXMHWUNNOCJLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.570664
• LogD (pH = 7.4): 2.570664
• Log P: 2.570664
• Molar Refractivity: 41.0489 cm^3
• Polarizability: 14.707488 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%