3,5-dimethyl-4-(2-nitrophenyl)-1,2-oxazole

• ChemBase ID: 292130
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: O=[N+](c1ccccc1c1c(C)onc1C)[O-]
• Canonical SMILES: Cc1onc(c1c1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C11H10N2O3/c1-7-11(8(2)16-12-7)9-5-3-4-6-10(9)13(14)15/h3-6H,1-2H3
• InChIKey: WXAKYKMQCRNCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(2-nitrophenyl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(2-nitrophenyl)-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-(2-nitrophenyl)isoxazole

Database IDs

• CAS Number: 136295-82-4
• PubChem SID: 180677661
• PubChem CID: 15062216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2559044
• LogD (pH = 7.4): 2.2559319
• Log P: 2.2559323
• Molar Refractivity: 58.6979 cm^3
• Polarizability: 22.660734 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%