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3,5-Dibromo-1-Methylpyridin-2(1H)-One
CAS: 14529-54-5 | C6H5Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14529-54-5
Molecular Formula:
C6H5Br2NO
Molecular Mass:
266.92 g/mol
Names and Synonyms:
3,5-Dibromo-1-Methylpyridin-2(1H)-One
2(1H)-Pyridinone, 3,5-dibromo-1-methyl-
2(1H)-Pyridone, 3,5-dibromo-1-methyl-
3,5-Dibromo-1-methyl-2(1H)-pyridinone
3,5-Dibromo-1-methyl-2(1H)-pyridone
1-Methyl-3,5-dibromo-2-pyridone
3,5-Dibromo-1-methyl-1H-pyridin-2-one
3,5-Dibromo-1-methylpyridin-2(1H)-one
3,5-Dibromo-1-methylpyridin-2-one
3,5-Dibromo-1-methyl-1,2-dihydropyridin-2-one
Identifiers:
SMILES:
Cn1cc(Br)cc(Br)c1=O
InChI:
InChI=1S/C6H5Br2NO/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,1H3
Key Properties
Melting Point
182 °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 | 266.92 g/mol | CAS Common Chemistry |
| 264.87378798000003 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Br)=CC(Br)=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2NO/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AOJAJTJZSBVNPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-1-methylpyridin-2(1H)-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 1.9103000000000003 | RDKit |
| Molar Refractivity | 47.083000000000006 | RDKit |
