2-{[(3-chloro-4-hydroxy-5-methylphenyl)amino]methylidene}propanedinitrile

• ChemBase ID: 78925
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: N#CC(=CNc1cc(c(c(c1)Cl)O)C)C#N
• Canonical SMILES: N#CC(=CNc1cc(C)c(c(c1)Cl)O)C#N
• InChI: InChI=1S/C11H8ClN3O/c1-7-2-9(3-10(12)11(7)16)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3
• InChIKey: KVERNWMPJVIVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-chloro-4-hydroxy-5-methylphenyl)amino]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[(3-chloro-4-hydroxy-5-methylphenyl)amino]methylidene}propanedinitrile
• Synonyms: 2-[(3-chloro-4-hydroxy-5-methylanilino)methylidene]malononitrile

Database IDs

• MDL Number: MFCD00117074
• PubChem SID: 162043688
• PubChem CID: 2774440

CALCULATED PROPERTIES

• Acid pKa: 8.766199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2269776
• LogD (pH = 7.4): 2.2090166
• Log P: 2.2272117
• Molar Refractivity: 63.1194 cm^3
• Polarizability: 22.575945 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true