N-(3-cyanophenyl)cyclopropanecarboxamide

• ChemBase ID: 252250
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(=O)(C1CC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)C1CC1
• InChI: InChI=1S/C11H10N2O/c12-7-8-2-1-3-10(6-8)13-11(14)9-4-5-9/h1-3,6,9H,4-5H2,(H,13,14)
• InChIKey: BCHFMLACFKFMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03159449
• PubChem SID: 164308160
• PubChem CID: 923385

CALCULATED PROPERTIES

• Acid pKa: 13.671766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8468486
• LogD (pH = 7.4): 1.8468484
• Log P: 1.8468486
• Molar Refractivity: 54.0418 cm^3
• Polarizability: 19.990263 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%