3-(4-methylphenyl)-5-(prop-1-en-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 291387
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: Cc1ccc(c2noc(C(=C)C)n2)cc1
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(=C)C
• InChI: InChI=1S/C12H12N2O/c1-8(2)12-13-11(14-15-12)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
• InChIKey: VRLQLXMFQOXEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-5-(prop-1-en-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-methylphenyl)-5-(prop-1-en-2-yl)-1,2,4-oxadiazole
• Synonyms: 5-(Prop-1-en-2-yl)-3-(p-tolyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 1033201-98-7
• MDL Number: MFCD10699661
• PubChem SID: 180676918
• PubChem CID: 46738872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2172866
• LogD (pH = 7.4): 4.2172866
• Log P: 4.2172866
• Molar Refractivity: 70.5719 cm^3
• Polarizability: 22.842388 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%