2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]propanedinitrile

• ChemBase ID: 82120
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: N#CC(=Cc1cc(c(c(c1)OC)O)O)C#N
• Canonical SMILES: N#CC(=Cc1cc(O)c(c(c1)OC)O)C#N
• InChI: InChI=1S/C11H8N2O3/c1-16-10-4-7(2-8(5-12)6-13)3-9(14)11(10)15/h2-4,14-15H,1H3
• InChIKey: DWZFIFZYMHNRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]propanedinitrile
• Synonyms: 2-[(3,4-dihydroxy-5-methoxyphenyl)methylene]malononitrile

Database IDs

• MDL Number: MFCD00814022
• PubChem SID: 162069239
• PubChem CID: 667645

CALCULATED PROPERTIES

• Acid pKa: 8.149799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.406794
• LogD (pH = 7.4): 1.3372033
• Log P: 1.4077585
• Molar Refractivity: 57.5178 cm^3
• Polarizability: 20.985737 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true