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Molecule
2,3-Dimethyl 6-Chloro-2,3-Pyridinedicarboxylate
CAS: 32383-03-2 · C9H8ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32383-03-2
- Molecular Formula
- C9H8ClNO4
- Molecular Mass
- 229.62 g/mol
Identifiers
CAS Registry Number
32383-03-2
SMILES
COC(=O)c1ccc(Cl)nc1C(=O)OC
InChI Key
KEKUTUAIDOVRDG-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClNO4/c1-14-8(12)5-3-4-6(10)11-7(5)9(13)15-2/h3-4H,1-2H3
Names and Synonyms
- 2,3-Dimethyl 6-Chloro-2,3-Pyridinedicarboxylate Systematic Name
- 2,3-Pyridinedicarboxylic acid, 6-chloro-, 2,3-dimethyl ester Synonym
- Dimethyl 6-chloropyridine-2,3-dicarboxylate Synonym
- 6-Chloro-2,3-pyridinedicarboxylic acid dimethyl ester Synonym
- 2,3-Pyridinedicarboxylic acid, 6-chloro-, dimethyl ester Synonym
- 2,3-Dimethyl 6-chloro-2,3-pyridinedicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.62 g/mol | CAS Common Chemistry |
| 229.61899999999997 g/mol | RDKit | |
| 229.619 g/mol | RDKit | |
| 229.616 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=NC(Cl)=CC=C1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClNO4/c1-14-8(12)5-3-4-6(10)11-7(5)9(13)15-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEKUTUAIDOVRDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethyl 6-chloro-2,3-pyridinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.3081999999999998 | RDKit |
| 1.3082 | RDKit | |
| Molar Refractivity | 51.926000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 229.014185416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 229.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8ClNO4.
