Back to Search
Molecule
Molsidomine
CAS: 25717-80-0 · C9H14N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25717-80-0
- Molecular Formula
- C9H14N4O4
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
25717-80-0
SMILES
CCOC(=O)N=c1c[n+](N2CCOCC2)[n-]o1
InChI Key
XLFWDASMENKTKL-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
Names and Synonyms
- Molsidomine Synonym
- Corvaton Synonym
- Molsidomine Synonym
- Morial Synonym
- 1,2,3-Oxadiazolium, 5-[(ethoxycarbonyl)amino]-3-(4-morpholinyl)-, inner salt Synonym
- Sydnone imine, N-carboxy-3-morpholino-, ethyl ester Synonym
- Sydnone imine, N-(ethoxycarbonyl)-3-(4-morpholinyl)- Synonym
- N-Ethoxycarbonyl-3-morpholinosydnonimine Synonym
- N-(Ethoxycarbonyl)-3-morpholinosydnone imine Synonym
- SIN 10 Synonym
- SIN 10 (pharmaceutical) Synonym
- Sydnopharm Synonym
- Corraton Synonym
- Morsydomine Synonym
- Corvasal Synonym
- Molsidolat Synonym
- CAS 276 Synonym
- Motazomin Synonym
- Coruno Synonym
- Molsicor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 242.23499999999993 g/mol | RDKit | |
| 242.235 g/mol | RDKit | |
| Canonical SMILES | O=C([N-]C=1ON=[N+](C1)N2CCOCC2)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLFWDASMENKTKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.5 °C | CAS Common Chemistry |
| Name | Molsidomine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.25000000000001 Ų | RDKit |
| 82.25 Ų | RDKit | |
| 84.49 Ų | chempirical lib | |
| LogP | -1.450299999999998 | RDKit |
| -1.4503 | RDKit | |
| Molar Refractivity | 53.57800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 242.101504928 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
Convert
Quick conversion
MW = 242.23 g/mol. Edit any field — others recompute live.
