(2E)-2-cyano-3-phenylprop-2-enamide

• ChemBase ID: 101030
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: C(=C\c1ccccc1)(/C(=O)N)\C#N
• Canonical SMILES: N#C/C(=C\c1ccccc1)/C(=O)N
• InChI: InChI=1S/C10H8N2O/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H2,12,13)/b9-6+
• InChIKey: SKGACPGKMWWAIG-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-3-phenylprop-2-enamide
• Synonyms: 2-cyano-3-phenylacrylamide

Database IDs

• CAS Number: 709-79-5
• MDL Number: MFCD00096781
• PubChem SID: 162087885
• PubChem CID: 725466

CALCULATED PROPERTIES

• Acid pKa: 10.019996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1410137
• LogD (pH = 7.4): 1.1419289
• Log P: 1.1410023
• Molar Refractivity: 49.9357 cm^3
• Polarizability: 18.57106 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%