(2E)-3-methyl-5-phenylpent-2-enenitrile

• ChemBase ID: 121766
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: N#C/C=C(/CCc1ccccc1)\C
• Canonical SMILES: N#C/C=C(/CCc1ccccc1)\C
• InChI: InChI=1S/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+
• InChIKey: QELCXXZZKSRBET-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-methyl-5-phenylpent-2-enenitrile
• IUPAC Traditional name: (2E)-3-methyl-5-phenylpent-2-enenitrile
• Synonyms: (E)-3-methyl-5-phenylpent-2-enenitrile

Database IDs

• PubChem SID: 162216119
• PubChem CID: 1585264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4105003
• LogD (pH = 7.4): 3.4105003
• Log P: 3.4105003
• Molar Refractivity: 55.5232 cm^3
• Polarizability: 20.945503 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true