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101342-44-3 | 2-Butenedioic acid, 2,3-dicyano-, 1,4-dimethyl ester, (2Z)-
CAS No: 101342-44-3 Catalog No: AG0004A6 MDL No:
Product Description
Catalog Number:
AG0004A6
Chemical Name:
2-Butenedioic acid, 2,3-dicyano-, 1,4-dimethyl ester, (2Z)-
CAS Number:
101342-44-3
Molecular Formula:
C8H6N2O4
Molecular Weight:
194.1442
IUPAC Name:
dimethyl 2,3-dicyanobut-2-enedioate
InChI:
InChI=1S/C8H6N2O4/c1-13-7(11)5(3-9)6(4-10)8(12)14-2/h1-2H3
InChI Key:
PHDJZLZYRJGQBP-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C(\C(=O)OC)/C#N)/C#N
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.033g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.146g/mol
Monoisotopic Mass:
194.033g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.1
Literature
| Title | Journal |
|---|---|
| Mechanism and stereoselectivity of the stepwise 1,3-dipolar cycloadditions between a thiocarbonyl ylide and electron-deficient dipolarophiles: a computational investigation. | Journal of the American Chemical Society 20101222 |
| Reactions of dimethoxycarbene with dimethyl 2,3-dicycanomaleate and fumarate. | Organic letters 20070621 |
| New thermal source of dimethoxycarbene leading to zwitterionic intermediates and 2:1 stoichiometry in reaction with electrophilic alkenes. | Organic letters 20050203 |
| A family of decamethylmetallocene charge-transfer salt magnets using methyl tricyanoethylenecarboxylate (MTCE) as the electron acceptor. | Journal of the American Chemical Society 20041229 |
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