N-(3-cyanophenyl)-2-methylpropanamide

• ChemBase ID: 254136
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(=O)(Nc1cc(C#N)ccc1)C(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)C(C)C
• InChI: InChI=1S/C11H12N2O/c1-8(2)11(14)13-10-5-3-4-9(6-10)7-12/h3-6,8H,1-2H3,(H,13,14)
• InChIKey: JWBISRKEEZGPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(3-cyanophenyl)-2-methylpropanamide
• Synonyms: N-(3-cyanophenyl)-2-methylpropanamide

Database IDs

• MDL Number: MFCD07751740
• PubChem SID: 164310046
• PubChem CID: 16383207

CALCULATED PROPERTIES

• Acid pKa: 13.695962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3105745
• LogD (pH = 7.4): 2.3105743
• Log P: 2.3105745
• Molar Refractivity: 55.844 cm^3
• Polarizability: 20.718075 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%