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3,5-Dibromo-2(1H)-Pyridinone
CAS: 13472-81-6 | C5H3Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13472-81-6
Molecular Formula:
C5H3Br2NO
Molecular Mass:
252.89 g/mol
Names and Synonyms:
3,5-Dibromo-2(1H)-Pyridinone
2(1H)-Pyridinone, 3,5-dibromo-
2(1H)-Pyridone, 3,5-dibromo-
3,5-Dibromo-2(1H)-pyridinone
3,5-Dibromo-2-pyridone
3,5-Dibromo-2-pyridinol
3,5-Dibromo-1H-pyridin-2-one
3,5-Dibromo-2-hydroxypyridine
3,5-Dibromo-1,2-dihydropyridin-2-one
Identifiers:
SMILES:
Oc1ncc(Br)cc1Br
InChI:
InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
Key Properties
Melting Point
207 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 252.89 g/mol | CAS Common Chemistry |
| 252.893 g/mol | RDKit | |
| 250.858137916 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(Br)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XIFRODWVHSZAMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 2.3122 | RDKit |
| Molar Refractivity | 41.30180000000001 | RDKit |
