N-[cyano(cyclopropyl)methyl]benzamide

• ChemBase ID: 276710
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(=O)(NC(C1CC1)C#N)c1ccccc1
• Canonical SMILES: N#CC(C1CC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c13-8-11(9-6-7-9)14-12(15)10-4-2-1-3-5-10/h1-5,9,11H,6-7H2,(H,14,15)
• InChIKey: HRRFWVYCMGWODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyano(cyclopropyl)methyl]benzamide
• IUPAC Traditional name: N-[cyano(cyclopropyl)methyl]benzamide
• Synonyms: N-[cyano(cyclopropyl)methyl]benzamide

Database IDs

• MDL Number: MFCD19382287
• PubChem SID: 164332620
• PubChem CID: 54594318

CALCULATED PROPERTIES

• Acid pKa: 14.568723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5760278
• LogD (pH = 7.4): 1.5760279
• Log P: 1.5760279
• Molar Refractivity: 56.7843 cm^3
• Polarizability: 21.480524 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.983

Product Information

• Purity: 95%