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Molecule
Ethyl Oxamate
CAS: 617-36-7 · C4H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 617-36-7
- Molecular Formula
- C4H7NO3
- Molecular Mass
- 117.10 g/mol
Identifiers
CAS Registry Number
617-36-7
SMILES
CCOC(=O)C(N)=O
InChI Key
RZMZBHSKPLVQCP-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO3/c1-2-8-4(7)3(5)6/h2H2,1H3,(H2,5,6)
Names and Synonyms
- Ethyl Oxamate Synonym
- Acetic acid, 2-amino-2-oxo-, ethyl ester Synonym
- Oxamic acid, ethyl ester Synonym
- Acetic acid, aminooxo-, ethyl ester Synonym
- Oxamethane Synonym
- Ethoxalamide Synonym
- Oxalic acid monoethyl ester amide Synonym
- Ethyl oxamate Synonym
- Ethyl 2-amino-2-oxoacetate Synonym
- NSC 48381 Synonym
- 2-Amino-2-oxoacetic acid ethyl ester Synonym
- O-Ethyl oxamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.10 g/mol | CAS Common Chemistry |
| 117.104 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO3/c1-2-8-4(7)3(5)6/h2H2,1H3,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=RZMZBHSKPLVQCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | Ethyl oxamate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.39 Ų | RDKit |
| LogP | -0.9652000000000001 | RDKit |
| -0.9652 | RDKit | |
| Molar Refractivity | 25.827399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 117.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 117.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO3.
