5-(2-iodophenyl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 116033
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: c1(nc(no1)C)c1c(I)cccc1
• Canonical SMILES: Cc1noc(n1)c1ccccc1I
• InChI: InChI=1S/C9H7IN2O/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,1H3
• InChIKey: LEIOSXBPHMHDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-iodophenyl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(2-iodophenyl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-(2-iodophenyl)-3-methyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21091817
• PubChem SID: 162100893
• PubChem CID: 52903740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2429745
• LogD (pH = 7.4): 3.2429748
• Log P: 3.2429748
• Molar Refractivity: 69.7626 cm^3
• Polarizability: 22.664915 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.258

Product Information

• Purity: 95+%