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Molecule
5-Methyl 2,5-Pyridinedicarboxylate
CAS: 17874-79-2 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17874-79-2
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
17874-79-2
SMILES
COC(=O)c1ccc(C(=O)O)nc1
InChI Key
NTCKZTBRFXTYBD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 5-Methyl 2,5-Pyridinedicarboxylate Synonym
- 2,5-Pyridinedicarboxylic acid, 5-methyl ester Synonym
- 5-Methyl 2,5-pyridinedicarboxylate Synonym
- 2-Carboxy-5-(methoxycarbonyl)pyridine Synonym
- Methyl 2-carboxypyridine-5-carboxylate Synonym
- 5-Methoxycarbonylpyridine-2-carboxylic acid Synonym
- NSC 236641 Synonym
- 5-Carbomethoxypyridine-2-carboxylic acid Synonym
- 5-(Methoxycarbonyl)picolinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.147 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(C=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NTCKZTBRFXTYBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175.5-180 °C | CAS Common Chemistry |
| Name | 5-Methyl 2,5-pyridinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.49000000000001 Ų | RDKit |
| 76.49 Ų | RDKit | |
| 75.96 Ų | chempirical lib | |
| LogP | 0.5664 | RDKit |
| Molar Refractivity | 42.53580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
