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

• ChemBase ID: 810901
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: o1nc(cc1C=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1onc(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O4/c13-6-9-5-10(11-16-9)7-1-3-8(4-2-7)12(14)15/h1-6H
• InChIKey: PCXOGUGVSIMPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(4-nitrophenyl)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-(4-NITRO-PHENYL)-ISOXAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 869496-64-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9433545
• LogD (pH = 7.4): 1.9433546
• Log P: 1.9433546
• Molar Refractivity: 55.0462 cm^3
• Polarizability: 21.07206 Å^3
• Polar Surface Area: 86.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%