2-[(2-ethoxyphenyl)methylidene]propanedinitrile

• ChemBase ID: 85430
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: N#CC(=Cc1ccccc1OCC)C#N
• Canonical SMILES: CCOc1ccccc1C=C(C#N)C#N
• InChI: InChI=1S/C12H10N2O/c1-2-15-12-6-4-3-5-11(12)7-10(8-13)9-14/h3-7H,2H2,1H3
• InChIKey: HNJPCUHAXSZEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethoxyphenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(2-ethoxyphenyl)methylidene]propanedinitrile
• Synonyms: 2-(2-ethoxybenzylidene)malononitrile

Database IDs

• MDL Number: MFCD00126184
• PubChem SID: 162072546
• PubChem CID: 300881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3716972
• LogD (pH = 7.4): 2.3716972
• Log P: 2.3716972
• Molar Refractivity: 58.3046 cm^3
• Polarizability: 21.564734 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true