N-(4-chloro-2,5-dimethoxyphenyl)-2-cyanoacetamide

• ChemBase ID: 36935
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: c1(cc(c(cc1OC)Cl)OC)NC(=O)CC#N
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)CC#N)OC
• InChI: InChI=1S/C11H11ClN2O3/c1-16-9-6-8(14-11(15)3-4-13)10(17-2)5-7(9)12/h5-6H,3H2,1-2H3,(H,14,15)
• InChIKey: BDIUQLVQARVPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2,5-dimethoxyphenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(4-chloro-2,5-dimethoxyphenyl)-2-cyanoacetamide
• Synonyms: N-(4-Chloro-2,5-dimethoxyphenyl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD01341516
• PubChem SID: 161000242
• PubChem CID: 3456718

CALCULATED PROPERTIES

• Acid pKa: 11.796601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4498354
• LogD (pH = 7.4): 1.4498191
• Log P: 1.4498357
• Molar Refractivity: 63.9756 cm^3
• Polarizability: 23.919827 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false