3-methyl-3-phenyloxirane-2-carbonitrile

• ChemBase ID: 83444
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: O1C(c2ccccc2)(C1C#N)C
• Canonical SMILES: N#CC1OC1(C)c1ccccc1
• InChI: InChI=1S/C10H9NO/c1-10(9(7-11)12-10)8-5-3-2-4-6-8/h2-6,9H,1H3
• InChIKey: QCAMDQRKWIVWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyloxirane-2-carbonitrile
• IUPAC Traditional name: 3-methyl-3-phenyloxirane-2-carbonitrile
• Synonyms: 3-Methyl-3-phenyloxirane-2-carbonitrile

Database IDs

• MDL Number: MFCD00101213
• PubChem SID: 162070562
• PubChem CID: 538025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7657298
• LogD (pH = 7.4): 1.7657298
• Log P: 1.7657298
• Molar Refractivity: 44.7737 cm^3
• Polarizability: 17.491308 Å^3
• Polar Surface Area: 36.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic