4-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile

• ChemBase ID: 256811
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: C1(=O)N(c2ccc(C#N)cc2)CCO1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCOC1=O
• InChI: InChI=1S/C10H8N2O2/c11-7-8-1-3-9(4-2-8)12-5-6-14-10(12)13/h1-4H,5-6H2
• InChIKey: NOGQVHPYVQQIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile
• IUPAC Traditional name: 4-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile
• Synonyms: 4-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile

Database IDs

• MDL Number: MFCD01833231
• PubChem SID: 164312721
• PubChem CID: 901132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3788846
• LogD (pH = 7.4): 1.3788847
• Log P: 1.3788847
• Molar Refractivity: 49.4131 cm^3
• Polarizability: 18.86146 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.876

Product Information

• Purity: 95%