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Molecule
Quinolinic Acid
CAS: 89-00-9 · C7H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-00-9
- Molecular Formula
- C7H5NO4
- Molecular Mass
- 167.12 g/mol
Identifiers
CAS Registry Number
89-00-9
SMILES
O=C(O)c1cccnc1C(=O)O
InChI Key
GJAWHXHKYYXBSV-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Names and Synonyms
- Quinolinic Acid Synonym
- 2,3-Pyridinedicarboxylic acid Synonym
- Quinolinic acid Synonym
- NSC 13127 Synonym
- NSC 18836 Synonym
- NSC 403247 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinolinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC=CC=C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228.5 °C | CAS Common Chemistry |
| Name | Quinolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.478 | RDKit |
| Molar Refractivity | 38.1556 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 167.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO4.
