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Molecule
5-Ethyl-2-[2-(4-Nitrophenoxy)Ethyl]Pyridine
CAS: 85583-54-6 · C15H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85583-54-6
- Molecular Formula
- C15H16N2O3
- Molecular Mass
- 272.30 g/mol
Identifiers
CAS Registry Number
85583-54-6
SMILES
CCc1ccc(CCOc2ccc([N+](=O)[O-])cc2)nc1
InChI Key
KGCCHRPMSPXKJE-UHFFFAOYSA-N
InChI
InChI=1S/C15H16N2O3/c1-2-12-3-4-13(16-11-12)9-10-20-15-7-5-14(6-8-15)17(18)19/h3-8,11H,2,9-10H2,1H3
Names and Synonyms
- 5-Ethyl-2-[2-(4-Nitrophenoxy)Ethyl]Pyridine Systematic Name
- Pyridine, 5-ethyl-2-[2-(4-nitrophenoxy)ethyl]- Synonym
- 5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine Synonym
- 4-[2-(5-Ethyl-2-pyridyl)ethoxy]nitrobenzene Synonym
- 4-[2-(5-Ethyl-2-pyridinyl)ethoxy]nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.304 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OCCC2=NC=C(C=C2)CC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2O3/c1-2-12-3-4-13(16-11-12)9-10-20-15-7-5-14(6-8-15)17(18)19/h3-8,11H,2,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KGCCHRPMSPXKJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-55 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| 59.89 Ų | chempirical lib | |
| LogP | 3.173700000000002 | RDKit |
| 3.1737 | RDKit | |
| Molar Refractivity | 75.91040000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 272.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 272.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16N2O3.
