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5-Bromo-3-Methyl-2(1H)-Pyridinone
CAS: 89488-30-2 | C6H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89488-30-2
Molecular Formula:
C6H6BrNO
Molecular Mass:
188.02 g/mol
Names and Synonyms:
5-Bromo-3-Methyl-2(1H)-Pyridinone
2(1H)-Pyridinone, 5-bromo-3-methyl-
2(1H)-Pyridone, 5-bromo-3-methyl-
5-Bromo-3-methyl-2(1H)-pyridinone
5-Bromo-2-hydroxy-3-methylpyridine
NSC 142314
5-Bromo-3-methylpyridin-2-ol
5-Bromo-3-methyl-2-hydroxypyridine
5-Bromo-3-methylpyridin-2(1H)-one
5-Bromo-3-methyl-1H-pyridin-2-one
Identifiers:
SMILES:
Cc1cc(Br)cnc1O
InChI:
InChI=1S/C6H6BrNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
Key Properties
Melting Point
166-167 °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 | 188.02 g/mol | CAS Common Chemistry |
| 188.02400000000003 g/mol | RDKit | |
| 186.963275912 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(Br)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HXPMRPRBABWPKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 5-Bromo-3-methyl-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 | 1.85812 | RDKit |
| Molar Refractivity | 38.33880000000001 | RDKit |
