2-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]propanedinitrile

• ChemBase ID: 82123
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: N#CC(=Cc1cc(c(c(c1)O)OC)OC)C#N
• Canonical SMILES: N#CC(=Cc1cc(O)c(c(c1)OC)OC)C#N
• InChI: InChI=1S/C12H10N2O3/c1-16-11-5-8(3-9(6-13)7-14)4-10(15)12(11)17-2/h3-5,15H,1-2H3
• InChIKey: UBRRSFXCBBCDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01312554
• PubChem SID: 162069242
• PubChem CID: 2778118

CALCULATED PROPERTIES

• Acid pKa: 9.027165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5535245
• LogD (pH = 7.4): 1.5435961
• Log P: 1.5536525
• Molar Refractivity: 62.0001 cm^3
• Polarizability: 22.884926 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true