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

• ChemBase ID: 263912
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: N1(C(=O)OCC1)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: O=C1OCCN1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O4/c12-9-10(5-6-15-9)7-3-1-2-4-8(7)11(13)14/h1-4H,5-6H2
• InChIKey: YSUXEPLYSHKABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196197
• PubChem SID: 164319822
• PubChem CID: 538000

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: 18.998955 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%