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Molecule
3,5-Pyridinedicarboxylic Acid, 3,5-Dimethyl Ester
CAS: 4591-55-3 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4591-55-3
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
4591-55-3
SMILES
COC(=O)c1cncc(C(=O)OC)c1
InChI Key
HDTNLHHNQYBOHJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-13-8(11)6-3-7(5-10-4-6)9(12)14-2/h3-5H,1-2H3
Names and Synonyms
- 3,5-Pyridinedicarboxylic Acid, 3,5-Dimethyl Ester Systematic Name
- 3,5-Pyridinedicarboxylic acid, 3,5-dimethyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, dimethyl ester Synonym
- Dimethyl 3,5-pyridinedicarboxylate Synonym
- 3,5-Bismethoxycarbonylpyridine Synonym
- 3,5-Di(methoxycarbonyl)pyridine Synonym
- NSC 403260 Synonym
- 3,5-Dimethyl pyridine-3,5-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=CN=CC(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-13-8(11)6-3-7(5-10-4-6)9(12)14-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDTNLHHNQYBOHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 3,5-Pyridinedicarboxylic acid, 3,5-dimethyl ester | 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
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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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