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2-Bromo-4-Nitroimidazole
CAS: 65902-59-2 | C3H2BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65902-59-2
Molecular Formula:
C3H2BrN3O2
Molecular Mass:
191.97 g/mol
Names and Synonyms:
2-Bromo-4-Nitroimidazole
1H-Imidazole, 2-bromo-5-nitro-
1H-Imidazole, 2-bromo-4-nitro-
2-Bromo-5-nitro-1H-imidazole
2-Bromo-4-nitro-1H-imidazole
2-Bromo-4-nitroimidazole
Identifiers:
SMILES:
O=[N+]([O-])c1cnc(Br)[nH]1
InChI:
InChI=1S/C3H2BrN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
Key Properties
Melting Point
239-241 °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 | 191.97 g/mol | CAS Common Chemistry |
| 191.972 g/mol | RDKit | |
| 190.933038404 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(Br)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2BrN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=UWRJWMLKEHRGOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239-241 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-nitroimidazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 1.0803999999999998 | RDKit |
| Molar Refractivity | 32.942099999999996 | RDKit |
