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

• ChemBase ID: 283409
• Molecular Formular: C9H7ClN2O4
• Molecular Mass: 242.61588
• Monoisotopic Mass: 242.00943439
• SMILES: c1([N+](=O)[O-])cc(N2C(=O)OCC2)ccc1Cl
• Canonical SMILES: O=C1OCCN1c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H7ClN2O4/c10-7-2-1-6(5-8(7)12(14)15)11-3-4-16-9(11)13/h1-2,5H,3-4H2
• InChIKey: OIVANVCNWCWJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502003
• PubChem SID: 180668940
• PubChem CID: 19994210

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0668173
• LogD (pH = 7.4): 2.0668173
• Log P: 2.0668173
• Molar Refractivity: 55.821 cm^3
• Polarizability: 20.99097 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%