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

• ChemBase ID: 260856
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1c(onc1C)c1cc([N+](=O)[O-])c(cc1)C
• Canonical SMILES: Cc1noc(n1)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H9N3O3/c1-6-3-4-8(5-9(6)13(14)15)10-11-7(2)12-16-10/h3-5H,1-2H3
• InChIKey: USPMRIWEEJXOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197250
• PubChem SID: 164316766
• PubChem CID: 45791641

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8126788
• LogD (pH = 7.4): 2.812679
• Log P: 2.812679
• Molar Refractivity: 68.766 cm^3
• Polarizability: 21.162151 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.032

Product Information

• Purity: 95%