N-(2,6-dichloro-4-cyanophenyl)acetamide

• ChemBase ID: 89855
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: Clc1cc(cc(c1NC(=O)C)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)c(c(c1)Cl)NC(=O)C
• InChI: InChI=1S/C9H6Cl2N2O/c1-5(14)13-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3,(H,13,14)
• InChIKey: OGBMKMYVARFJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloro-4-cyanophenyl)acetamide
• IUPAC Traditional name: N-(2,6-dichloro-4-cyanophenyl)acetamide
• Synonyms: N-(2,6-Dichloro-4-cyanophenyl)acetamide

Database IDs

• MDL Number: MFCD08445469
• PubChem SID: 162076710
• PubChem CID: 2735977

CALCULATED PROPERTIES

• Acid pKa: 11.750122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2751415
• LogD (pH = 7.4): 2.2751234
• Log P: 2.2751417
• Molar Refractivity: 56.2522 cm^3
• Polarizability: 20.902645 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant