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Molecule
4-(2,5-Diethoxy-4-Nitrophenyl)Morpholine
CAS: 86-16-8 · C14H20N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-16-8
- Molecular Formula
- C14H20N2O5
- Molecular Mass
- 296.32 g/mol
Identifiers
CAS Registry Number
86-16-8
SMILES
CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1
InChI Key
KNHGNICBXADRMC-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N2O5/c1-3-20-13-10-12(16(17)18)14(21-4-2)9-11(13)15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3
Names and Synonyms
- 4-(2,5-Diethoxy-4-Nitrophenyl)Morpholine Systematic Name
- Morpholine, 4-(2,5-diethoxy-4-nitrophenyl)- Synonym
- 4-(2,5-Diethoxy-4-nitrophenyl)morpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.32 g/mol | CAS Common Chemistry |
| 296.32300000000004 g/mol | RDKit | |
| 296.323 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OCC)=C(C=C1OCC)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O5/c1-3-20-13-10-12(16(17)18)14(21-4-2)9-11(13)15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KNHGNICBXADRMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-139.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-(2,5-Diethoxy-4-nitrophenyl)morpholine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.07000000000001 Ų | RDKit |
| 74.07 Ų | RDKit | |
| 69.0 Ų | chempirical lib | |
| LogP | 2.2287999999999997 | RDKit |
| 2.2288 | RDKit | |
| Molar Refractivity | 78.46640000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 296.13722174 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 |
|---|
200 ppm
180
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20
0 ppm
| 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 = 296.32 g/mol. Edit any field — others recompute live.
