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Molecule
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
Identifiers
CAS Registry Number
65902-59-2
SMILES
O=[N+]([O-])c1cnc(Br)[nH]1
InChI Key
UWRJWMLKEHRGOH-UHFFFAOYSA-N
InChI
InChI=1S/C3H2BrN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
Names and Synonyms
- 2-Bromo-4-Nitroimidazole Synonym
- 1H-Imidazole, 2-bromo-5-nitro- Synonym
- 1H-Imidazole, 2-bromo-4-nitro- Synonym
- 2-Bromo-5-nitro-1H-imidazole Synonym
- 2-Bromo-4-nitro-1H-imidazole Synonym
- 2-Bromo-4-nitroimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.97 g/mol | CAS Common Chemistry |
| 191.972 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 |
| 1.0804 | RDKit | |
| Molar Refractivity | 32.942099999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.933038404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 191.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H2BrN3O2.
