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

• ChemBase ID: 263945
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(=O)(c1cc(C#N)ccc1)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C11H10N2O/c1-2-6-13-11(14)10-5-3-4-9(7-10)8-12/h2-5,7H,1,6H2,(H,13,14)
• InChIKey: OFXAULPDTNEWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09940078
• PubChem SID: 164319855
• PubChem CID: 24701030

CALCULATED PROPERTIES

• Acid pKa: 14.458075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.634908
• LogD (pH = 7.4): 1.6349082
• Log P: 1.6349082
• Molar Refractivity: 54.9174 cm^3
• Polarizability: 20.269993 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%