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Molecule
Citrazinic Acid
CAS: 99-11-6 · C6H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-11-6
- Molecular Formula
- C6H5NO4
- Molecular Mass
- 155.11 g/mol
Identifiers
CAS Registry Number
99-11-6
SMILES
O=C(O)c1cc(O)nc(O)c1
InChI Key
CSGQJHQYWJLPKY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)
Names and Synonyms
- Citrazinic Acid Common Name
- 4-Pyridinecarboxylic acid, 1,2-dihydro-6-hydroxy-2-oxo- Synonym
- Isonicotinic acid, 2,6-dihydroxy- Synonym
- Isonicotinic acid, 1,2-dihydro-6-hydroxy-2-oxo- Synonym
- 1,2-Dihydro-6-hydroxy-2-oxo-4-pyridinecarboxylic acid Synonym
- 2,6-Dihydroxy-4-carboxypyridine Synonym
- 2,6-Dihydroxyisonicotinic acid Synonym
- Citrazinic acid Synonym
- 2,6-Dihydroxy-4-pyridinecarboxylic acid Synonym
- 6-Hydroxy-4-carboxy-2-pyridone Synonym
- CGA 129218 Synonym
- NSC 41334 Synonym
- NSC 5214 Synonym
- 2-Hydroxy-6-oxo-1H-pyridine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Citrazinic acid | CAS Common Chemistry |
| Molecular Mass | 155.11 g/mol | CAS Common Chemistry |
| 155.109 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citrazinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(=O)NC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CSGQJHQYWJLPKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C (decomp) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| 90.12 Ų | chempirical lib | |
| LogP | 0.19099999999999995 | RDKit |
| 0.191 | RDKit | |
| Molar Refractivity | 34.5259 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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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 = 155.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO4.
