(E)-(ethyl N-phenylethenecarboximidate)

• ChemBase ID: 117040
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N(=C(\OCC)/C)/c1ccccc1
• Canonical SMILES: CCO/C(=N/c1ccccc1)/C
• InChI: InChI=1S/C10H13NO/c1-3-12-9(2)11-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9+
• InChIKey: KOCKILNMGAJMNX-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(ethyl N-phenylethenecarboximidate)
• IUPAC Traditional name: (E)-(ethyl N-phenylethenecarboximidate)
• Synonyms: ethyl (1E)-N-phenylethanimidoate

Database IDs

• MDL Number: MFCD00972718
• PubChem SID: 162102377
• PubChem CID: 12574593

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4080176
• LogD (pH = 7.4): 2.408048
• Log P: 2.4080482
• Molar Refractivity: 51.1759 cm^3
• Polarizability: 19.099588 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.231

Product Information

• Purity: 95%