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Molecule
Chelidamic Acid
CAS: 138-60-3 · C7H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138-60-3
- Molecular Formula
- C7H5NO5
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
138-60-3
SMILES
O=C(O)c1cc(=O)cc(C(=O)O)[nH]1
InChI Key
XTLJJHGQACAZMS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
Names and Synonyms
- Chelidamic Acid Synonym
- 2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo- Synonym
- Chelidamic acid Synonym
- 1,4-Dihydro-4-oxo-2,6-pyridinedicarboxylic acid Synonym
- NSC 3983 Synonym
- 4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.119 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=C1)C(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XTLJJHGQACAZMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C (decomp) | CAS Common Chemistry |
| Name | Chelidamic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.46000000000001 Ų | RDKit |
| 107.46 Ų | RDKit | |
| 103.67 Ų | chempirical lib | |
| LogP | -0.2286999999999999 | RDKit |
| -0.2287 | RDKit | |
| Molar Refractivity | 40.9813 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.01677226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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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 = 183.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO5.
