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

• ChemBase ID: 87216
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1coc(c1)c1c(cc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1c1cnco1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4/c1-15-9-4-7(12(13)14)2-3-8(9)10-5-11-6-16-10/h2-6H,1H3
• InChIKey: AOIXGUQZJVAHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-4-nitrophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(2-methoxy-4-nitrophenyl)-1,3-oxazole
• Synonyms: 5-(2-Methoxy-4-nitrophenyl)oxazole 98%

Database IDs

• CAS Number: 198821-78-2
• MDL Number: MFCD08445620
• PubChem SID: 162074332
• PubChem CID: 10198340

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2646735
• LogD (pH = 7.4): 1.2646766
• Log P: 1.2646766
• Molar Refractivity: 55.569 cm^3
• Polarizability: 21.678387 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true