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

• ChemBase ID: 258281
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: [N+](=O)(c1cc(N2C(=O)OCC2)ccc1)[O-]
• Canonical SMILES: O=C1OCCN1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O4/c12-9-10(4-5-15-9)7-2-1-3-8(6-7)11(13)14/h1-3,6H,4-5H2
• InChIKey: DIAJMQOAAXLQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11839756
• PubChem SID: 164314191
• PubChem CID: 39870481

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: 18.996164 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%