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Molecule
5-Methyl-2,3-Pyridinedicarboxylic Acid
CAS: 53636-65-0 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53636-65-0
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
53636-65-0
SMILES
Cc1cnc(C(=O)O)c(C(=O)O)c1
InChI Key
JPIJMXOJEHMTPU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-4-2-5(7(10)11)6(8(12)13)9-3-4/h2-3H,1H3,(H,10,11)(H,12,13)
Names and Synonyms
- 5-Methyl-2,3-Pyridinedicarboxylic Acid Synonym
- 2,3-Pyridinedicarboxylic acid, 5-methyl- Synonym
- 5-Methyl-2,3-pyridinedicarboxylic acid Synonym
- 5-Methylpyridine-2,3-dicarboxylic 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=C1C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-4-2-5(7(10)11)6(8(12)13)9-3-4/h2-3H,1H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JPIJMXOJEHMTPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-2,3-pyridinedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.49 Ų | RDKit |
| 86.96 Ų | chempirical lib | |
| LogP | 0.7864199999999999 | RDKit |
| 0.7864 | RDKit | |
| Molar Refractivity | 42.89260000000001 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
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.
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MW = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
