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Molecule
2-Morpholino-5-Nitropyridine
CAS: 26820-62-2 · C9H11N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26820-62-2
- Molecular Formula
- C9H11N3O3
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
26820-62-2
SMILES
O=[N+]([O-])c1ccc(N2CCOCC2)nc1
InChI Key
FYJXIPHXFGFEGT-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N3O3/c13-12(14)8-1-2-9(10-7-8)11-3-5-15-6-4-11/h1-2,7H,3-6H2
Names and Synonyms
- 2-Morpholino-5-Nitropyridine Systematic Name
- Morpholine, 4-(5-nitro-2-pyridinyl)- Synonym
- Morpholine, 4-(5-nitro-2-pyridyl)- Synonym
- 4-(5-Nitro-2-pyridinyl)morpholine Synonym
- 2-Morpholino-5-nitropyridine Synonym
- N-(5-Nitro-2-pyridyl)morpholine Synonym
- NSC 91094 Synonym
- 4-(5-Nitropyridin-2-yl)morpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.20499999999996 g/mol | RDKit | |
| 209.205 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(C=C1)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N3O3/c13-12(14)8-1-2-9(10-7-8)11-3-5-15-6-4-11/h1-2,7H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FYJXIPHXFGFEGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142.3-143.3 °C | CAS Common Chemistry |
| Name | 2-Morpholino-5-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.5 Ų | RDKit |
| 62.9 Ų | chempirical lib | |
| LogP | 0.8263999999999999 | RDKit |
| 0.8264 | RDKit | |
| Molar Refractivity | 53.92340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 209.080041212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 209.20 g/mol. Edit any field — others recompute live.
