2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase ID: 312209
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1c(c2c(N)cccc2)onc1c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccccc1N
• InChI: InChI=1S/C15H13N3O/c1-10-6-2-3-7-11(10)14-17-15(19-18-14)12-8-4-5-9-13(12)16/h2-9H,16H2,1H3
• InChIKey: SJNVNBNUHLANPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC Traditional name: 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
• Synonyms: 2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

Database IDs

• CAS Number: 915922-92-8
• MDL Number: MFCD08691854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9192376
• LogD (pH = 7.4): 3.9194105
• Log P: 3.9194129
• Molar Refractivity: 96.9284 cm^3
• Polarizability: 28.91882 Å^3
• Polar Surface Area: 64.94 Å^2