2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]propanedinitrile

• ChemBase ID: 82119
• Molecular Formular: C11H7IN2O2
• Molecular Mass: 326.08995
• Monoisotopic Mass: 325.95522547
• SMILES: N#CC(=Cc1cc(c(c(c1)I)O)OC)C#N
• Canonical SMILES: N#CC(=Cc1cc(I)c(c(c1)OC)O)C#N
• InChI: InChI=1S/C11H7IN2O2/c1-16-10-4-7(2-8(5-13)6-14)3-9(12)11(10)15/h2-4,15H,1H3
• InChIKey: BZIXGOBJBFWPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00814646
• PubChem SID: 162069238
• PubChem CID: 52113

CALCULATED PROPERTIES

• Acid pKa: 6.958252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6255224
• LogD (pH = 7.4): 2.073592
• Log P: 2.6402683
• Molar Refractivity: 68.8994 cm^3
• Polarizability: 25.611235 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant