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

• ChemBase ID: 71764
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: o1c(c(c(n1)C)COc1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: Cc1onc(c1COc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H12N2O4/c1-8-12(9(2)18-13-8)7-17-11-5-3-10(4-6-11)14(15)16/h3-6H,7H2,1-2H3
• InChIKey: PLTZVEHLSDYCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(4-nitrophenoxymethyl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(4-nitrophenoxymethyl)-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-[(4-nitrophenoxy)methyl]isoxazole

Database IDs

• PubChem SID: 162103775
• PubChem CID: 18074288

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1754737
• LogD (pH = 7.4): 2.1755083
• Log P: 2.1755087
• Molar Refractivity: 65.6417 cm^3
• Polarizability: 23.88296 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT