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Dimethadione
CAS: 695-53-4 | C5H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
695-53-4
Molecular Formula:
C5H7NO3
Molecular Weight:
129.115 g/mol
Names and Synonyms:
Dimethadione
5,5-Dimethyl-1,3-oxazolidine-2,4-dione
NSC 30152
BAX 1400Z
Nortrimethadione
5,5-Dimethyloxazolidinedione
Dimethadion
Eupractone
DMO
Dimethadione
BAY 1400Z
AC 1198
5,5-Dimethyl-2,4-oxazolidinedione
2,4-Oxazolidinedione, 5,5-dimethyl-
Identifiers:
SMILES:
CC1(C)OC(=O)N=C1O
InChI:
InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.115 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 58.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8716999999999999 | RDKit |
| molecular_mass | 129.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC(C(=O)N1)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=JYJFNDQBESEHJQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76.5 °C None | Legacy Database |
| cas-name | Dimethadione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.62379999999999 | RDKit |
