chempirical

Ethyl cis-beta-cyanoacrylate

C6H7NO2CAS 40594-97-6125.13 g/mol

Open in Covalent MOL file
OON
AlkeneEsterNitrile

Properties

Molecular formula
C6H7NO2
Molar mass
125.13 g/mol
Exact mass
125.0477 Da
logP
0.63Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
40594-97-6
SMILES
CCOC(=O)/C=C\C#N
InChIKey
AMQZZSZCLSVKLO-ARJAWSKDSA-N
InChI
InChI=1S/C6H7NO2/c1-2-9-6(8)4-3-5-7/h3-4H,2H2,1H3/b4-3-

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Names and synonyms

1 names
  • Ethyl (2Z)-3-cyanoprop-2-enoate

Work with Ethyl cis-beta-cyanoacrylate

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 maleate141-05-963 % similar Diethyl fumarate623-91-663 % similar Ethyl trans-crotonate623-70-157 % similar Ethyl 3-ethoxy-2-propenoate1001-26-955 % similar Ethyl (2E)-3-ethoxy-2-propenoate5941-55-955 % similar Ethyl sorbate2396-84-152 % similar Ethyl (2E)-4-oxo-2-butenoate2960-66-952 % similar Ethyl 4-hydroxycrotonate10080-68-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Cyanoethyl acrylate106-71-8 4-Methoxypyridine N-oxide1122-96-9 Methyl 2-pyrrolecarboxylate1193-62-0 N-Ethylmaleimide128-53-0 2-Propen-1-yl 2-cyanoacetate13361-32-5 4-Methylpyrrole-2-carboxylic acid18711-59-6 3-Methoxy-2(1H)-pyridinone20928-63-6 2-Aminoresorcinol3163-15-3

Elsewhere

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