5-(3-nitrophenyl)-1,3-oxazole

• ChemBase ID: 76077
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: n1coc(c1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cnco1
• InChI: InChI=1S/C9H6N2O3/c12-11(13)8-3-1-2-7(4-8)9-5-10-6-14-9/h1-6H
• InChIKey: ALXACHUFQSLYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(3-nitrophenyl)-1,3-oxazole
• Synonyms: 5-(3-Nitrophenyl)oxazole

Database IDs

• CAS Number: 89808-77-5
• MDL Number: MFCD00085147
• PubChem SID: 162040995
• PubChem CID: 2737067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4223424
• LogD (pH = 7.4): 1.4223478
• Log P: 1.4223479
• Molar Refractivity: 49.1058 cm^3
• Polarizability: 19.131935 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant