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Molecule
Ethyl Cyanohydroxyiminoacetate
CAS: 3849-21-6 · C5H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3849-21-6
- Molecular Formula
- C5H6N2O3
- Molecular Mass
- 142.11 g/mol
Identifiers
CAS Registry Number
3849-21-6
SMILES
CCOC(=O)C(C#N)=NO
InChI Key
LCFXLZAXGXOXAP-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3
Names and Synonyms
- Ethyl Cyanohydroxyiminoacetate Synonym
- Acetic acid, 2-cyano-2-(hydroxyimino)-, ethyl ester Synonym
- Glyoxylic acid, cyano-, ethyl ester, 2-oxime Synonym
- Acetic acid, cyano(hydroxyimino)-, ethyl ester Synonym
- Glyoxylic acid, cyano-, ethyl ester, oxime Synonym
- Ethyl cyanoglyoxylate oxime Synonym
- Ethyl 2-hydroxyimino-2-cyanoacetate Synonym
- Ethyl α-cyano-α-oximinoacetate Synonym
- Ethyl cyano(hydroxyimino)acetate Synonym
- Ethyl 2-cyano-2-(hydroxyimino)ethanoate Synonym
- Ethyl 2-(hydroxyimino)cyanoacetate Synonym
- Ethyl cyanoglyoxylate-2-oxime Synonym
- NSC 137667 Synonym
- NSC 41021 Synonym
- NSC 42116 Synonym
- Ethyl 2-cyano-2-oximinoacetate Synonym
- 2-Cyano-2-(hydroxyimino)acetic acid ethyl ester Synonym
- Ethyl 2-cyano-2-(hydroxyimino)acetate Synonym
- Oxyma Synonym
- Oxyma Pure Synonym
- Ethyl 2-cyano-2-oxidoiminoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.114 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_cyanohydroxyiminoacetate | CAS Common Chemistry |
| Canonical SMILES | N#CC(=NO)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LCFXLZAXGXOXAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Ethyl 2-cyano-2-(hydroxyimino)acetate | CAS Common Chemistry |
| Ethyl cyanohydroxyiminoacetate | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.68 Ų | RDKit |
| LogP | -0.09671999999999997 | RDKit |
| -0.0967 | RDKit | |
| Molar Refractivity | 31.46749999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 142.037842052 g/mol | RDKit |
| Boiling Point | 106 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 142.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O3.
