(2Z)-2-tert-butylbut-2-enedinitrile

• ChemBase ID: 288826
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: N#C/C(=C\C#N)/C(C)(C)C
• Canonical SMILES: N#C/C=C(/C(C)(C)C)\C#N
• InChI: InChI=1S/C8H10N2/c1-8(2,3)7(6-10)4-5-9/h4H,1-3H3/b7-4+
• InChIKey: WGGPUYXDGYTCJX-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-tert-butylbut-2-enedinitrile
• IUPAC Traditional name: (2Z)-2-tert-butylbut-2-enedinitrile
• Synonyms: cis-2-(tert-Butyl)maleonitrile

Database IDs

• CAS Number: 169309-80-2
• MDL Number: MFCD12405597
• PubChem SID: 180674357
• PubChem CID: 14810343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8355021
• LogD (pH = 7.4): 1.8355021
• Log P: 1.8355021
• Molar Refractivity: 40.5474 cm^3
• Polarizability: 14.9058 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%