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5-Bromo-1,2-Dihydro-2-Oxo-3-Pyridinecarboxylic Acid
CAS: 104612-36-4 | C6H4BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104612-36-4
Molecular Formula:
C6H4BrNO3
Molecular Mass:
218.01 g/mol
Names and Synonyms:
5-Bromo-1,2-Dihydro-2-Oxo-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 5-bromo-1,2-dihydro-2-oxo-
5-Bromo-1,2-dihydro-2-oxo-3-pyridinecarboxylic acid
5-Bromo-2-hydroxy-3-pyridinecarboxylic acid
5-Bromo-2-hydroxynicotinic acid
2-Hydroxy-5-bromonicotinic acid
5-Bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(Br)cnc1O
InChI:
InChI=1S/C6H4BrNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
Key Properties
Melting Point
245 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.01 g/mol | CAS Common Chemistry |
| 218.006 g/mol | RDKit | |
| 216.937455088 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 |
| LogP | 1.2478999999999998 | RDKit |
| Molar Refractivity | 40.56110000000001 | RDKit |
