2-ethyl-2-methylbutanedinitrile

• ChemBase ID: 168688
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: C(C(CC#N)(C)C#N)C
• Canonical SMILES: N#CCC(C#N)(CC)C
• InChI: InChI=1S/C7H10N2/c1-3-7(2,6-9)4-5-8/h3-4H2,1-2H3
• InChIKey: DJZGLUQLFIHGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methylbutanedinitrile
• IUPAC Traditional name: 2-ethyl-2-methylbutanedinitrile
• Synonyms: 2-Ethyl-2-methyl-butanedinitrile; 2-Ethyl-2-methyl-succinonitrile

Database IDs

• CAS Number: 4172-97-8
• PubChem SID: 162262820
• PubChem CID: 107237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2609841
• LogD (pH = 7.4): 1.2609841
• Log P: 1.2609841
• Molar Refractivity: 35.1721 cm^3
• Polarizability: 13.307462 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - E925170

An intermediate in the preparation of Ethosuximide.