(E)-(phenyl 1-cyano-N-phenylmethenecarboximidate)

• ChemBase ID: 180442
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: C(=N\c1ccccc1)(/Oc1ccccc1)\C#N
• Canonical SMILES: N#C/C(=N\c1ccccc1)/Oc1ccccc1
• InChI: InChI=1S/C14H10N2O/c15-11-14(16-12-7-3-1-4-8-12)17-13-9-5-2-6-10-13/h1-10H/b16-14+
• InChIKey: DOKJLBJDZFITRA-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(phenyl 1-cyano-N-phenylmethenecarboximidate)
• IUPAC Traditional name: (E)-(phenyl 1-cyano-N-phenylmethenecarboximidate)
• Synonyms: Diphenyl cyanocarbonimidate

Database IDs

• CAS Number: 19245-25-1
• PubChem SID: 164236352
• PubChem CID: 18645620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.159808
• LogD (pH = 7.4): 4.159808
• Log P: 4.159808
• Molar Refractivity: 66.7102 cm^3
• Polarizability: 24.828215 Å^3
• Polar Surface Area: 45.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true