(2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide

• ChemBase ID: 5452
• Molecular Formular: C9H7Cl2NO2
• Molecular Mass: 232.06338
• Monoisotopic Mass: 230.98538383
• SMILES: O=C(NO)/C=C/c1c(Cl)cc(cc1)Cl
• Canonical SMILES: ONC(=O)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
• InChIKey: LHTLDFWBUPYUDR-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide
• IUPAC Traditional name: (2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide
• Synonyms: (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE

Database IDs

• PubChem SID: 99444289; 160968880
• PubChem CID: 11708451

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5340128
• LogD (pH = 7.4): 2.53101
• Log P: 2.5340512
• Molar Refractivity: 56.2563 cm^3
• Polarizability: 21.34265 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.49
• LOG S: -3.64
• Solubility (Water): 5.33e-02 g/l

DETAILS

DrugBank - DB07818

Drug information: experimental