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Molecule
5-Bromo-1,2-Dihydro-2-Oxo-3-Pyridinecarboxylic Acid
CAS: 104612-36-4 · C6H4BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104612-36-4
- Molecular Formula
- C6H4BrNO3
- Molecular Mass
- 218.01 g/mol
Identifiers
CAS Registry Number
104612-36-4
SMILES
O=C(O)c1cc(Br)cnc1O
InChI Key
GYXOTADLHQJPIP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
Names and Synonyms
- 5-Bromo-1,2-Dihydro-2-Oxo-3-Pyridinecarboxylic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 5-bromo-1,2-dihydro-2-oxo- Synonym
- 5-Bromo-1,2-dihydro-2-oxo-3-pyridinecarboxylic acid Synonym
- 5-Bromo-2-hydroxy-3-pyridinecarboxylic acid Synonym
- 5-Bromo-2-hydroxynicotinic acid Synonym
- 2-Hydroxy-5-bromonicotinic acid Synonym
- 5-Bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.01 g/mol | CAS Common Chemistry |
| 218.006 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=CNC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GYXOTADLHQJPIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | 5-Bromo-1,2-dihydro-2-oxo-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.42 Ų | RDKit |
| 69.89 Ų | chempirical lib | |
| LogP | 1.2478999999999998 | RDKit |
| 1.2479 | RDKit | |
| Molar Refractivity | 40.56110000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.937455088 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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3
2
1
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| 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 |
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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 = 218.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrNO3.
