N-(3-cyanophenyl)prop-2-enamide

• ChemBase ID: 284786
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: N#Cc1cc(NC(=O)C=C)ccc1
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C10H8N2O/c1-2-10(13)12-9-5-3-4-8(6-9)7-11/h2-6H,1H2,(H,12,13)
• InChIKey: HEYMCPCNRNNCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)prop-2-enamide
• IUPAC Traditional name: N-(3-cyanophenyl)prop-2-enamide
• Synonyms: N-(3-cyanophenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091091
• PubChem SID: 180670317
• PubChem CID: 21657839

CALCULATED PROPERTIES

• Acid pKa: 14.272972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8233454
• LogD (pH = 7.4): 1.8233453
• Log P: 1.8233454
• Molar Refractivity: 51.2903 cm^3
• Polarizability: 18.634926 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%