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Molecule
Hydroxyurethane
CAS: 589-41-3 · C3H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 589-41-3
- Molecular Formula
- C3H7NO3
- Molecular Mass
- 105.09 g/mol
Identifiers
CAS Registry Number
589-41-3
SMILES
CCOC(O)=NO
InChI Key
VGEWEGHHYWGXGG-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5)
Names and Synonyms
- Hydroxyurethane Common Name
- Carbamic acid, N-hydroxy-, ethyl ester Synonym
- Carbamic acid, hydroxy-, ethyl ester Synonym
- NSC-71045 Synonym
- NSC-83629 Synonym
- Hydroxycarbamic acid ethyl ester Synonym
- Hydroxyurethane Synonym
- N-Hydroxyurethane Synonym
- SQ 16819 Synonym
- Ethyl N-hydroxycarbamate Synonym
- N-Carbethoxyhydroxylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.09 g/mol | CAS Common Chemistry |
| 105.09299999999999 g/mol | RDKit | |
| 105.093 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)NO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=VGEWEGHHYWGXGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxyurethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 0.32609999999999995 | RDKit |
| 0.3261 | RDKit | |
| Molar Refractivity | 23.476299999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 105.042593084 g/mol | RDKit |
| Boiling Point | 113-116 °C @ 3 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
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140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 105.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO3.
