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Molecule
Dimethyl 2,6-Pyridinedicarboxylate
CAS: 5453-67-8 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5453-67-8
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
5453-67-8
SMILES
COC(=O)c1cccc(C(=O)OC)n1
InChI Key
SNQQJEJPJMXYTR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3
Names and Synonyms
- Dimethyl 2,6-Pyridinedicarboxylate Systematic Name
- 2,6-Pyridinedicarboxylic acid, 2,6-dimethyl ester Synonym
- 2,6-Pyridinedicarboxylic acid, dimethyl ester Synonym
- Dimethyl 2,6-pyridinedicarboxylate Synonym
- 2,6-Dipicolinic acid dimethyl ester Synonym
- Dipicolinic acid dimethyl ester Synonym
- 2,6-Bismethoxycarbonylpyridine Synonym
- 2,6-Dicarbomethoxypyridine Synonym
- NSC 18855 Synonym
- 2,6-Dimethyl pyridine-2,6-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Boiling Point | 100 °C @ Press: 5 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1N=C(C=CC1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNQQJEJPJMXYTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | Dimethyl 2,6-pyridinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.49000000000001 Ų | RDKit |
| 65.49 Ų | RDKit | |
| 64.96 Ų | chempirical lib | |
| LogP | 0.6547999999999999 | RDKit |
| 0.6548 | RDKit | |
| Molar Refractivity | 46.91600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 195.17 g/mol. Edit any field — others recompute live.
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