methyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

• ChemBase ID: 76038
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: O(C(=O)c1cc(ccc1)c1nc(no1)C)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C11H10N2O3/c1-7-12-10(16-13-7)8-4-3-5-9(6-8)11(14)15-2/h3-6H,1-2H3
• InChIKey: RCWCQJAHRPNWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
• IUPAC Traditional name: methyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
• Synonyms: Methyl 3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate 97%

Database IDs

• CAS Number: 921938-57-0
• MDL Number: MFCD09817472
• PubChem SID: 162040956
• PubChem CID: 24229500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4124482
• LogD (pH = 7.4): 2.4124484
• Log P: 2.4124484
• Molar Refractivity: 68.4254 cm^3
• Polarizability: 21.924767 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: Harmful