Diethyl bis(2-cyanoethyl)malonate

C13H18N2O4CAS 1444-05-9266.30 g/mol

Open in Covalent MOL file
OONNOO
EsterNitrile

Properties

Molecular formula
C13H18N2O4
Molar mass
266.30 g/mol
Exact mass
266.1267 Da
Melting point
62 °C
Boiling point
210–212 °C (at 5 Torr)
logP
1.71Crippen estimate
Polar surface area
100.2 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
8

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, P501

Identifiers

CAS number
1444-05-9
SMILES
CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC
InChIKey
KAESGTBHXNCAHO-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h3-8H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Propanedioic acid, 2,2-bis(2-cyanoethyl)-, 1,3-diethyl ester
  • Malonic acid, bis(2-cyanoethyl)-, diethyl ester
  • Propanedioic acid, bis(2-cyanoethyl)-, diethyl ester
  • NSC 3669
  • Diethyl 2,2-bis(2-cyanoethyl)malonate
  • 2,2-Bis-(2-cyano-ethyl)-malonic acid diethyl ester
  • 1,3-Diethyl 2,2-bis(2-cyanoethyl)propanedioate

Work with Diethyl bis(2-cyanoethyl)malonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl cyclopropane-1,1-dicarboxylate1559-02-066 % similar 1,3-Diethyl 2,2-dipropylpropanedioate6065-63-065 % similar Diethyl 1,1-cyclobutanedicarboxylate3779-29-161 % similar Diethyl dibutylmalonate596-75-856 % similar Ethyl 1-cyanocyclopropanecarboxylate1558-81-254 % similar Diethylmalonic acid diethyl ester77-25-853 % similar Ethyl 1-acetylcyclopropanecarboxylate32933-03-251 % similar 1-Cyanocyclobutanecarboxylic acid ethyl ester28246-87-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-3-(3-pyridyl)-L-alanine117142-26-4 Musk tibetene145-39-1 N-Alpha-Benzyloxycarbonyl-L-ornithine2640-58-6 N5-[(Phenylmethoxy)carbonyl]-L-ornithine3304-51-6 Boc-3-(2-pyridyl)-Ala-OH71239-85-5 Boc-D-2-pyridylalanine98266-32-1 (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid98266-33-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook