3-(3-methyl-1,2,4-oxadiazol-5-yl)-2H-chromen-2-one

• ChemBase ID: 118785
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1(c2nc(no2)C)c(=O)oc2c(c1)cccc2
• Canonical SMILES: Cc1noc(n1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C12H8N2O3/c1-7-13-11(17-14-7)9-6-8-4-2-3-5-10(8)16-12(9)15/h2-6H,1H3
• InChIKey: DUQDEHGDAGAGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)chromen-2-one
• Synonyms: 3-(3-methyl-1,2,4-oxadiazol-5-yl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD14726561
• PubChem SID: 162102987
• PubChem CID: 22423930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.162602
• LogD (pH = 7.4): 2.162602
• Log P: 2.162602
• Molar Refractivity: 60.7184 cm^3
• Polarizability: 22.280447 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.085

Product Information

• Purity: 95+%