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2,3-Dimethyl 5-Methyl-2,3-Pyridinedicarboxylate
CAS: 112110-16-4 | C10H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112110-16-4
Molecular Formula:
C10H11NO4
Molecular Mass:
209.20 g/mol
Names and Synonyms:
2,3-Dimethyl 5-Methyl-2,3-Pyridinedicarboxylate
2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester
2,3-Pyridinedicarboxylic acid, 5-methyl-, dimethyl ester
2,3-Dimethyl 5-methyl-2,3-pyridinedicarboxylate
Dimethyl 5-methylpyridine-2,3-dicarboxylate
5-Methyl-2,3-pyridinedicarboxylic acid dimethyl ester
Dimethyl 3-methylpyridine-5,6-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1cc(C)cnc1C(=O)OC
InChI:
InChI=1S/C10H11NO4/c1-6-4-7(9(12)14-2)8(11-5-6)10(13)15-3/h4-5H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.20099999999996 g/mol | RDKit | |
| 209.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC=C(C=C1C(=O)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c1-6-4-7(9(12)14-2)8(11-5-6)10(13)15-3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKOJTLPEGLTEFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethyl 5-methyl-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 |
| LogP | 0.96322 | RDKit |
| Molar Refractivity | 51.65300000000002 | RDKit |
