3-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile

• ChemBase ID: 277470
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: N1(C(=O)OCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C10H8N2O2/c11-7-8-2-1-3-9(6-8)12-4-5-14-10(12)13/h1-3,6H,4-5H2
• InChIKey: OXIRRKMUBOFATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile
• IUPAC Traditional name: 3-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile
• Synonyms: 3-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile

Database IDs

• MDL Number: MFCD02946489
• PubChem SID: 164333380
• PubChem CID: 1811415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3788847
• LogD (pH = 7.4): 1.3788847
• Log P: 1.3788847
• Molar Refractivity: 49.4131 cm^3
• Polarizability: 18.861767 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%