N-(3-cyanophenyl)-2-cyclopropylacetamide

• ChemBase ID: 285250
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(=O)(Nc1cc(C#N)ccc1)CC1CC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)CC1CC1
• InChI: InChI=1S/C12H12N2O/c13-8-10-2-1-3-11(6-10)14-12(15)7-9-4-5-9/h1-3,6,9H,4-5,7H2,(H,14,15)
• InChIKey: HMNTZFJVJYBRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661398
• PubChem SID: 180670781
• PubChem CID: 56828279

CALCULATED PROPERTIES

• Acid pKa: 13.814132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.03545
• LogD (pH = 7.4): 2.03545
• Log P: 2.03545
• Molar Refractivity: 58.6169 cm^3
• Polarizability: 21.83117 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.165

Product Information

• Purity: 95%