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Molecule
Diethyl 2,6-Pyridinedicarboxylate
CAS: 15658-60-3 · C11H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15658-60-3
- Molecular Formula
- C11H13NO4
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
15658-60-3
SMILES
CCOC(=O)c1cccc(C(=O)OCC)n1
InChI Key
KTOBUCHVPBPHMK-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
Names and Synonyms
- Diethyl 2,6-Pyridinedicarboxylate Synonym
- 2,6-Pyridinedicarboxylic acid, 2,6-diethyl ester Synonym
- 2,6-Pyridinedicarboxylic acid, diethyl ester Synonym
- Diethyl 2,6-pyridinedicarboxylate Synonym
- Diethyl dipicolinate Synonym
- Dipicolinic acid diethyl ester Synonym
- 2,6-Bis(ethoxycarbonyl)pyridine Synonym
- NSC 78907 Synonym
- 2,6-Dicarbethoxypyridine Synonym
- 2,6-Diethyl pyridine-2,6-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999995 g/mol | RDKit | |
| 223.228 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1N=C(C=CC1)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KTOBUCHVPBPHMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | Diethyl 2,6-pyridinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.49000000000001 Ų | RDKit |
| 65.49 Ų | RDKit | |
| 64.96 Ų | chempirical lib | |
| LogP | 1.435 | RDKit |
| Molar Refractivity | 56.15000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 223.084457896 g/mol | RDKit |
| Boiling Point | 143-145 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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.
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MW = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
