2-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 810960
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: o1c(nc(c1)C=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1coc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O4/c13-5-8-6-16-10(11-8)7-1-3-9(4-2-7)12(14)15/h1-6H
• InChIKey: ONBLATNTJYSAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-(4-NITRO-PHENYL)-OXAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 59398-92-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.266937
• LogD (pH = 7.4): 2.266937
• Log P: 2.266937
• Molar Refractivity: 64.3883 cm^3
• Polarizability: 20.429642 Å^3
• Polar Surface Area: 86.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%