N-(2-cyanophenyl)cyclopropanecarboxamide

• ChemBase ID: 254801
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(=O)(Nc1c(C#N)cccc1)C1CC1
• Canonical SMILES: N#Cc1ccccc1NC(=O)C1CC1
• InChI: InChI=1S/C11H10N2O/c12-7-9-3-1-2-4-10(9)13-11(14)8-5-6-8/h1-4,8H,5-6H2,(H,13,14)
• InChIKey: GFEUMLAOXFFPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03159448
• PubChem SID: 164310711
• PubChem CID: 695704

CALCULATED PROPERTIES

• Acid pKa: 12.460372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8468486
• LogD (pH = 7.4): 1.846845
• Log P: 1.8468486
• Molar Refractivity: 54.0418 cm^3
• Polarizability: 19.991943 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%