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Molecule
Dimethadione
CAS: 695-53-4 · C5H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 695-53-4
- Molecular Formula
- C5H7NO3
- Molecular Mass
- 129.11 g/mol
Identifiers
CAS Registry Number
695-53-4
SMILES
CC1(C)OC(=O)N=C1O
InChI Key
JYJFNDQBESEHJQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)
Names and Synonyms
- Dimethadione Common Name
- 2,4-Oxazolidinedione, 5,5-dimethyl- Synonym
- 5,5-Dimethyl-2,4-oxazolidinedione Synonym
- AC 1198 Synonym
- BAY 1400Z Synonym
- Dimethadione Synonym
- DMO Synonym
- Eupractone Synonym
- Dimethadion Synonym
- 5,5-Dimethyloxazolidinedione Synonym
- Nortrimethadione Synonym
- BAX 1400Z Synonym
- NSC 30152 Synonym
- 5,5-Dimethyl-1,3-oxazolidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.11 g/mol | CAS Common Chemistry |
| 129.115 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C(=O)N1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JYJFNDQBESEHJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | Dimethadione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.8716999999999999 | RDKit |
| 0.8717 | RDKit | |
| Molar Refractivity | 30.62379999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 129.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 129.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO3.
