N-(3-cyanophenyl)cyclobutanecarboxamide

• ChemBase ID: 255208
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(=O)(Nc1cc(C#N)ccc1)C1CCC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)C1CCC1
• InChI: InChI=1S/C12H12N2O/c13-8-9-3-1-6-11(7-9)14-12(15)10-4-2-5-10/h1,3,6-7,10H,2,4-5H2,(H,14,15)
• InChIKey: VYVJELKCSROAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03948386
• PubChem SID: 164311118
• PubChem CID: 2340461

CALCULATED PROPERTIES

• Acid pKa: 13.671798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2914174
• LogD (pH = 7.4): 2.2914171
• Log P: 2.2914174
• Molar Refractivity: 58.6428 cm^3
• Polarizability: 21.831146 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%