2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile

• ChemBase ID: 273865
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: C1(=O)N(Cc2c(C#N)cccc2)CCO1
• Canonical SMILES: N#Cc1ccccc1CN1CCOC1=O
• InChI: InChI=1S/C11H10N2O2/c12-7-9-3-1-2-4-10(9)8-13-5-6-15-11(13)14/h1-4H,5-6,8H2
• InChIKey: KGGVANSYVXRQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11131219
• PubChem SID: 164329775
• PubChem CID: 28395486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4453993
• LogD (pH = 7.4): 1.4453993
• Log P: 1.4453993
• Molar Refractivity: 54.2481 cm^3
• Polarizability: 20.70739 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.295

Product Information

• Purity: 95%