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Molecule
5-Ethyl-2,3-Pyridinedicarboxylic Acid
CAS: 102268-15-5 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102268-15-5
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
102268-15-5
SMILES
CCc1cnc(C(=O)O)c(C(=O)O)c1
InChI Key
MTAVBTGOXNGCJR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
Names and Synonyms
- 5-Ethyl-2,3-Pyridinedicarboxylic Acid Synonym
- 2,3-Pyridinedicarboxylic acid, 5-ethyl- Synonym
- 5-Ethyl-2,3-pyridinedicarboxylic acid Synonym
- 5-Ethylquinolinic acid 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(O)C1=NC=C(C=C1C(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MTAVBTGOXNGCJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | 5-Ethyl-2,3-pyridinedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.49 Ų | RDKit |
| 86.96 Ų | chempirical lib | |
| LogP | 1.0404 | RDKit |
| Molar Refractivity | 47.53360000000001 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
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.
External Resources
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MW = 195.17 g/mol. Edit any field — others recompute live.
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