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Molecule
2,3-Quinolinedicarboxylic Acid
CAS: 643-38-9 · C11H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 643-38-9
- Molecular Formula
- C11H7NO4
- Molecular Mass
- 217.18 g/mol
Identifiers
CAS Registry Number
643-38-9
SMILES
O=C(O)c1cc2ccccc2nc1C(=O)O
InChI Key
YHUVMHKAHWKQBI-UHFFFAOYSA-N
InChI
InChI=1S/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)
Names and Synonyms
- 2,3-Quinolinedicarboxylic Acid Systematic Name
- 2,3-Quinolinedicarboxylic acid Synonym
- Acridinic acid Synonym
- NSC 26342 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.18 g/mol | CAS Common Chemistry |
| 217.17999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=2C=CC=CC2C=C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=YHUVMHKAHWKQBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 2,3-Quinolinedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.49 Ų | RDKit |
| 86.96 Ų | chempirical lib | |
| LogP | 1.6312 | RDKit |
| Molar Refractivity | 55.661600000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 217.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7NO4.
