N-(1-cyanopropyl)benzamide

• ChemBase ID: 275756
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(=O)(NC(C#N)CC)c1ccccc1
• Canonical SMILES: CCC(NC(=O)c1ccccc1)C#N
• InChI: InChI=1S/C11H12N2O/c1-2-10(8-12)13-11(14)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3,(H,13,14)
• InChIKey: UAMIRZPPHTZDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyanopropyl)benzamide
• IUPAC Traditional name: N-(1-cyanopropyl)benzamide
• Synonyms: N-(1-cyanopropyl)benzamide

Database IDs

• MDL Number: MFCD03931328
• PubChem SID: 164331666
• PubChem CID: 4536051

CALCULATED PROPERTIES

• Acid pKa: 14.572883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6747808
• LogD (pH = 7.4): 1.674781
• Log P: 1.674781
• Molar Refractivity: 54.1149 cm^3
• Polarizability: 20.36649 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%