N-(1-cyanocyclobutyl)benzamide

• ChemBase ID: 275038
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(=O)(NC1(C#N)CCC1)c1ccccc1
• Canonical SMILES: N#CC1(CCC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c13-9-12(7-4-8-12)14-11(15)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2,(H,14,15)
• InChIKey: LLAQLGZLXTVCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839074
• PubChem SID: 164330948
• PubChem CID: 54593493

CALCULATED PROPERTIES

• Acid pKa: 14.674518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7217746
• LogD (pH = 7.4): 1.7217747
• Log P: 1.7217747
• Molar Refractivity: 56.949 cm^3
• Polarizability: 21.480497 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%