diphenyloxirane-2-carbonitrile

• ChemBase ID: 83446
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: O1C(C1C#N)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC1OC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11NO/c16-11-14-15(17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
• InChIKey: OCTGGDPNHOTSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyloxirane-2-carbonitrile
• IUPAC Traditional name: diphenyloxirane-2-carbonitrile
• Synonyms: 3,3-diphenyloxirane-2-carbonitrile

Database IDs

• MDL Number: MFCD00101212
• PubChem SID: 162070564
• PubChem CID: 2780312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9946754
• LogD (pH = 7.4): 2.9946754
• Log P: 2.9946754
• Molar Refractivity: 64.8387 cm^3
• Polarizability: 25.254004 Å^3
• Polar Surface Area: 36.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true