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Ethyl Cyanohydroxyiminoacetate
CAS: 3849-21-6 | C5H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3849-21-6
Molecular Formula:
C5H6N2O3
Molecular Weight:
142.114 g/mol
Names and Synonyms:
Ethyl Cyanohydroxyiminoacetate
Acetic acid, 2-cyano-2-(hydroxyimino)-, ethyl ester
Glyoxylic acid, cyano-, ethyl ester, 2-oxime
Acetic acid, cyano(hydroxyimino)-, ethyl ester
Glyoxylic acid, cyano-, ethyl ester, oxime
Ethyl cyanoglyoxylate oxime
Ethyl 2-hydroxyimino-2-cyanoacetate
Ethyl α-cyano-α-oximinoacetate
Ethyl cyano(hydroxyimino)acetate
Ethyl 2-cyano-2-(hydroxyimino)ethanoate
Ethyl 2-(hydroxyimino)cyanoacetate
Ethyl cyanoglyoxylate-2-oxime
NSC 137667
NSC 41021
NSC 42116
Ethyl 2-cyano-2-oximinoacetate
2-Cyano-2-(hydroxyimino)acetic acid ethyl ester
Ethyl 2-cyano-2-(hydroxyimino)acetate
Oxyma
Oxyma Pure
Ethyl 2-cyano-2-oxidoiminoacetate
Identifiers:
SMILES:
CCOC(=O)C(C#N)=NO
InChI:
InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 142.11 g/mol | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_cyanohydroxyiminoacetate None | Legacy Database |
cas-boiling-point | 106 °C @ Press: 10 Torr None | Legacy Database |
cas-canonical-smile | N#CC(=NO)C(=O)OCC None | Legacy Database |
cas-inchi | InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=LCFXLZAXGXOXAP-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 129 °C None | Legacy Database |
cas-name | Ethyl 2-cyano-2-(hydroxyimino)acetate None | Legacy Database |
wikipedia-name | Ethyl cyanohydroxyiminoacetate None | Legacy Database |
LogP | -0.09671999999999997 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.114 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.037842052 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 5 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 82.68 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 31.46749999999999 | RDKit |