ethyl 2-(4-nitrophenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 810961
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: o1c(nc(c1)C(=O)OCC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O5/c1-2-18-12(15)10-7-19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
• InChIKey: JNLOOVCJFBYWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: 2-(4-NITRO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 78979-63-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6260269
• LogD (pH = 7.4): 2.6260269
• Log P: 2.4260268
• Molar Refractivity: 74.5914 cm^3
• Polarizability: 24.817902 Å^3
• Polar Surface Area: 95.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%