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

• ChemBase ID: 264168
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)OCC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C1OCCN1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H11NO3/c1-8(13)9-3-2-4-10(7-9)12-5-6-15-11(12)14/h2-4,7H,5-6H2,1H3
• InChIKey: VMYSEPFZMXONLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196269
• PubChem SID: 164320078
• PubChem CID: 45792506

CALCULATED PROPERTIES

• Acid pKa: 15.96559
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.080436
• LogD (pH = 7.4): 1.080436
• Log P: 1.080436
• Molar Refractivity: 54.0943 cm^3
• Polarizability: 20.769125 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.582

Product Information

• Purity: 95%