2-{[(2E)-4-oxo-4-phenylbut-2-en-2-yl]amino}acetonitrile

• ChemBase ID: 41813
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(=C(\NCC#N)/C)/C(=O)c1ccccc1
• Canonical SMILES: N#CCN/C(=C/C(=O)c1ccccc1)/C
• InChI: InChI=1S/C12H12N2O/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11/h2-6,9,14H,8H2,1H3/b10-9+
• InChIKey: MQXWNHJYEZSWDC-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-4-oxo-4-phenylbut-2-en-2-yl]amino}acetonitrile
• IUPAC Traditional name: 2-{[(2E)-4-oxo-4-phenylbut-2-en-2-yl]amino}acetonitrile
• Synonyms: 2-[(1-Methyl-3-oxo-3-phenyl-1-propenyl)amino]-acetonitrile; 2-[(1-methyl-3-oxo-3-phenyl-1-propenyl)amino]acetonitrile

Database IDs

• CAS Number: 56464-51-8
• MDL Number: MFCD00102733
• PubChem SID: 162046576
• PubChem CID: 6364773

CALCULATED PROPERTIES

• Acid pKa: 17.61787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1004403
• LogD (pH = 7.4): 1.1004448
• Log P: 1.1004449
• Molar Refractivity: 60.4013 cm^3
• Polarizability: 22.164255 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%