(2Z)-3-amino-2-(2-chloroacetyl)but-2-enenitrile

• ChemBase ID: 229363
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: C(=C(\N)/C)(/C#N)\C(=O)CCl
• Canonical SMILES: ClCC(=O)/C(=C(\N)/C)/C#N
• InChI: InChI=1S/C6H7ClN2O/c1-4(9)5(3-8)6(10)2-7/h2,9H2,1H3/b5-4-
• InChIKey: COEGBOCHNHHERG-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-2-(2-chloroacetyl)but-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-2-(2-chloroacetyl)but-2-enenitrile
• Synonyms: 3-Amino-2-(2-chloro-acetyl)-but-2-enenitrile

Database IDs

• MDL Number: MFCD03965875
• PubChem SID: 164285273
• PubChem CID: 15196727

CALCULATED PROPERTIES

• Acid pKa: 15.38544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0564601
• LogD (pH = 7.4): 0.056520466
• Log P: 0.05652124
• Molar Refractivity: 40.1036 cm^3
• Polarizability: 14.501722 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.883

Product Information

• Purity: 95%