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

• ChemBase ID: 811002
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: o1c(nc(c1)C=O)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: O=Cc1coc(n1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O4/c1-7-4-8(2-3-10(7)13(15)16)11-12-9(5-14)6-17-11/h2-6H,1H3
• InChIKey: MBWREJUWQSAKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885274-46-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7803586
• LogD (pH = 7.4): 2.7803586
• Log P: 2.7803586
• Molar Refractivity: 69.4295 cm^3
• Polarizability: 22.183966 Å^3
• Polar Surface Area: 86.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%