2-[1-ethoxy(1,2-13C2)ethylidene]propanedinitrile

• ChemBase ID: 165111
• Molecular Formular: C7H8N2O
• Molecular Mass: 138.13652968
• Monoisotopic Mass: 138.07037256
• SMILES: [13CH3][13C](=C(C#N)C#N)OCC
• Canonical SMILES: CCO[13C](=C(C#N)C#N)[13CH3]
• InChI: InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3/i2+1,6+1
• InChIKey: BOSVWXDDFBSSIZ-PYASWXJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-ethoxy(1,2-^1^3C₂)ethylidene]propanedinitrile
• IUPAC Traditional name: 2-[1-ethoxy(1,2-^1^3C₂)ethylidene]propanedinitrile
• Synonyms: (1-Ethoxyethylidene)malonitrile-13C2; 1-Ethoxyethylidenemalononitrile-13C2; 2-(1-Ethoxyethylidene)malononitrile-13C2; 2-Cyano-3-ethoxy-3-methylacrylonitrile-13C2; NSC 11585-13C2; α-Cyano-β-methyl-β-ethoxyacrylonitrile-13C2

Database IDs

• PubChem SID: 162259244
• PubChem CID: 71315046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5209837
• LogD (pH = 7.4): 0.5209837
• Log P: 0.5209837
• Molar Refractivity: 38.6209 cm^3
• Polarizability: 13.77775 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane

DETAILS

Toronto Research Chemicals - C981917

Herbicide and growth regulator.