N-(3-chloro-4-methylphenyl)-2-cyanoacetamide

• ChemBase ID: 36903
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(cc(ccc1C)NC(=O)CC#N)Cl
• Canonical SMILES: N#CCC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-2-3-8(6-9(7)11)13-10(14)4-5-12/h2-3,6H,4H2,1H3,(H,13,14)
• InChIKey: JTBKZCLPLQHRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-2-cyanoacetamide
• Synonyms: N-(3-Chloro-4-methylphenyl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD00276109
• PubChem SID: 161000210
• PubChem CID: 2798937

CALCULATED PROPERTIES

• Acid pKa: 12.93343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2785995
• LogD (pH = 7.4): 2.2785983
• Log P: 2.2785995
• Molar Refractivity: 56.0904 cm^3
• Polarizability: 20.5524 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false