3-(4-nitrophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 263913
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: [N+](=O)(c1ccc(N2C(=O)OCC2)cc1)[O-]
• Canonical SMILES: O=C1OCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O4/c12-9-10(5-6-15-9)7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
• InChIKey: HQHDWXOWQVUKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(4-nitrophenyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(4-nitrophenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD08728126
• PubChem SID: 164319823
• PubChem CID: 610345

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4627726
• LogD (pH = 7.4): 1.4627726
• Log P: 1.4627726
• Molar Refractivity: 51.0162 cm^3
• Polarizability: 18.996048 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%