N-(4-cyano-2-ethylphenyl)acetamide

• ChemBase ID: 91321
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N#Cc1cc(c(cc1)NC(=O)C)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)C
• InChI: InChI=1S/C11H12N2O/c1-3-10-6-9(7-12)4-5-11(10)13-8(2)14/h4-6H,3H2,1-2H3,(H,13,14)
• InChIKey: SQBQTZGZKSMASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2-ethylphenyl)acetamide
• IUPAC Traditional name: N-(4-cyano-2-ethylphenyl)acetamide
• Synonyms: 4-Acetamido-3-ethylbenzonitrile; N1-(4-cyano-2-ethylphenyl)acetamide

Database IDs

• CAS Number: 34921-76-1
• MDL Number: MFCD00221461
• PubChem SID: 162078025
• PubChem CID: 2735222

CALCULATED PROPERTIES

• Acid pKa: 14.128548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0250425
• LogD (pH = 7.4): 2.0250423
• Log P: 2.0250425
• Molar Refractivity: 56.2848 cm^3
• Polarizability: 20.640373 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%