ethyl 5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 54284
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: c1c(cc(cc1)c1onc(c1)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1noc(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O5/c1-2-18-12(15)10-7-11(19-13-10)8-4-3-5-9(6-8)14(16)17/h3-7H,2H2,1H3
• InChIKey: SSOVVOHZUNJEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
• Synonyms: 5-(3-Nitro-phenyl)-isoxazole-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03848619
• PubChem SID: 162059047
• PubChem CID: 4355579

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3911371
• LogD (pH = 7.4): 2.3911371
• Log P: 2.3911371
• Molar Refractivity: 66.2403 cm^3
• Polarizability: 25.46357 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%