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Molecule
2,3-Dimethyl 2,3-Pyridinedicarboxylate
CAS: 605-38-9 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 605-38-9
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
605-38-9
SMILES
COC(=O)c1cccnc1C(=O)OC
InChI Key
YLGIBCYHQZTFQL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3
Names and Synonyms
- 2,3-Dimethyl 2,3-Pyridinedicarboxylate Synonym
- 2,3-Pyridinedicarboxylic acid, 2,3-dimethyl ester Synonym
- 2,3-Pyridinedicarboxylic acid, dimethyl ester Synonym
- 2,3-Dimethyl 2,3-pyridinedicarboxylate Synonym
- Dimethyl quinolinate Synonym
- Dimethyl 2,3-pyridinedicarboxylate Synonym
- 2,3-Bis(methoxycarbonyl)pyridine Synonym
- Quinolinic acid dimethyl ester Synonym
- NSC 17026 Synonym
- 2,3-Dimethyl pyridine-2,3-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 | |
| Canonical SMILES | O=C(OC)C1=NC=CC=C1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLGIBCYHQZTFQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53.5 °C | CAS Common Chemistry |
| Name | 2,3-Dimethyl 2,3-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 | 65.49 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
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 195.17 g/mol. Edit any field — others recompute live.
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