2-[(2-cyanoacetyl)oxy]ethyl 2-cyanoacetate

• ChemBase ID: 112226
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: O=C(CC#N)OCCOC(=O)CC#N
• Canonical SMILES: N#CCC(=O)OCCOC(=O)CC#N
• InChI: InChI=1S/C8H8N2O4/c9-3-1-7(11)13-5-6-14-8(12)2-4-10/h1-2,5-6H2
• InChIKey: UASCOHMZKHIVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-cyanoacetyl)oxy]ethyl 2-cyanoacetate
• IUPAC Traditional name: 2-[(2-cyanoacetyl)oxy]ethyl 2-cyanoacetate
• Synonyms: ETHYLENE DICYANOACETATE

Database IDs

• PubChem SID: 162106743
• PubChem CID: 96363

CALCULATED PROPERTIES

• Acid pKa: 13.519869
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1927403
• LogD (pH = 7.4): -0.19274063
• Log P: -0.42607364
• Molar Refractivity: 43.5034 cm^3
• Polarizability: 16.907597 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223018

MP Biomedicals Rare Chemical collection