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2-Oxazolidone
CAS: 497-25-6 | C3H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
497-25-6
Molecular Formula:
C3H5NO2
Molecular Weight:
87.078 g/mol
Names and Synonyms:
2-Oxazolidone
Common Name
2-Oxo-1,3-oxazolidine
Synonym
NSC 38240
Synonym
NSC 35382
Synonym
2-Oxotetrahydro-1,3-oxazole
Synonym
1,3-Oxazolidin-2-one
Synonym
2-Oxazolidone
Synonym
Carbamic acid, (2-hydroxyethyl)-, γ-lactone
Synonym
2-Oxazolidinone
Synonym
Identifiers:
SMILES:
OC1=NCCO1
InChI:
InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
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 |
|---|
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 | 87.08 g/mol | Legacy Database |
| density | 1.50 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Oxazolidone None | Legacy Database |
| cas-boiling-point | 152 °C @ Press: 0.4 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCCN1 None | Legacy Database |
| cas-density | 1.50 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=IZXIZTKNFFYFOF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 87-89 °C @ Solvent: Chloroform None | Legacy Database |
| cas-name | 2-Oxazolidinone None | Legacy Database |
| wikipedia-name | 2-Oxazolidone None | Legacy Database |
| LogP | -0.06940000000000013 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.078 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.882799999999996 | RDKit |