4-({[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}methyl)benzonitrile

• ChemBase ID: 78754
• Molecular Formular: C15H10Cl2N2O
• Molecular Mass: 305.1587
• Monoisotopic Mass: 304.01701831
• SMILES: N#Cc1ccc(cc1)C/N=C/c1c(c(cc(c1)Cl)Cl)O
• Canonical SMILES: N#Cc1ccc(cc1)C/N=C/c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C15H10Cl2N2O/c16-13-5-12(15(20)14(17)6-13)9-19-8-11-3-1-10(7-18)2-4-11/h1-6,9,20H,8H2
• InChIKey: JYSLDSAHXUFBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}methyl)benzonitrile
• IUPAC Traditional name: 4-({[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}methyl)benzonitrile
• Synonyms: 4-({[(3,5-dichloro-2-hydroxyphenyl)methylene]amino}methyl)benzonitrile

Database IDs

• MDL Number: MFCD00111326
• PubChem SID: 162043517
• PubChem CID: 5935551

CALCULATED PROPERTIES

• Acid pKa: 6.8706026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3759503
• LogD (pH = 7.4): 3.7751122
• Log P: 4.407179
• Molar Refractivity: 81.5205 cm^3
• Polarizability: 30.521233 Å^3
• Polar Surface Area: 56.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true