3-cyano-N-(prop-2-yn-1-yl)benzamide

• ChemBase ID: 261313
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: C(=O)(c1cc(C#N)ccc1)NCC#C
• Canonical SMILES: C#CCNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C11H8N2O/c1-2-6-13-11(14)10-5-3-4-9(7-10)8-12/h1,3-5,7H,6H2,(H,13,14)
• InChIKey: YSJFRQSACYZLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: 3-cyano-N-(prop-2-yn-1-yl)benzamide
• Synonyms: 3-cyano-N-(prop-2-yn-1-yl)benzamide

Database IDs

• MDL Number: MFCD09944193
• PubChem SID: 164317223
• PubChem CID: 24704847

CALCULATED PROPERTIES

• Acid pKa: 14.288196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1317414
• LogD (pH = 7.4): 1.1317414
• Log P: 1.1317414
• Molar Refractivity: 53.3349 cm^3
• Polarizability: 19.416275 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.362

Product Information

• Purity: 95%