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Molecule
3-Morpholinosydnonimine Hydrochloride
CAS: 16142-27-1 · C6H11ClN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16142-27-1
- Molecular Formula
- C6H11ClN4O2
- Molecular Mass
- 206.63 g/mol
Identifiers
CAS Registry Number
16142-27-1
SMILES
Nc1cn(N2CCOCC2)n[o+]1.[Cl-]
InChI Key
ZRFWHHCXSSACAW-UHFFFAOYSA-M
InChI
InChI=1S/C6H11N4O2.ClH/c7-6-5-10(8-12-6)9-1-3-11-4-2-9;/h5H,1-4,7H2;1H/q+1;/p-1
Names and Synonyms
- 3-Morpholinosydnonimine Hydrochloride Synonym
- 1,2,3-Oxadiazolium, 5-amino-3-(4-morpholinyl)-, chloride (1:1) Synonym
- Sydnone imine, 3-morpholino-, monohydrochloride Synonym
- Sydnone imine, 3-(4-morpholinyl)-, monohydrochloride Synonym
- 1,2,3-Oxadiazolium, 5-amino-3-(4-morpholinyl)-, chloride Synonym
- 3-Morpholinosydnonimine hydrochloride Synonym
- 3-Morpholinosydnone imine monohydrochloride Synonym
- Linsidomine chlorhydrate Synonym
- Linsidomine hydrochloride Synonym
- 5-Amino-3-(4-morpholinyl)-1,2,3-oxadiazolium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.63 g/mol | CAS Common Chemistry |
| 206.633 g/mol | RDKit | |
| 207.638 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].N=1OC(N)=C[N+]1N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N4O2.ClH/c7-6-5-10(8-12-6)9-1-3-11-4-2-9;/h5H,1-4,7H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRFWHHCXSSACAW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 171-173 °C (decomp) | CAS Common Chemistry |
| Name | 3-Morpholinosydnonimine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.61 Ų | RDKit |
| LogP | -3.688399999999999 | RDKit |
| -3.6884 | RDKit | |
| Molar Refractivity | 42.08240000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 206.057053272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 206.63 g/mol. Edit any field — others recompute live.
