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Molecule
2-Chloro-4-Nitroimidazole
CAS: 57531-37-0 · C3H2ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57531-37-0
- Molecular Formula
- C3H2ClN3O2
- Molecular Mass
- 147.52 g/mol
Identifiers
CAS Registry Number
57531-37-0
SMILES
O=[N+]([O-])c1cnc(Cl)[nH]1
InChI Key
BOJZBRDIZUHTCE-UHFFFAOYSA-N
InChI
InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
Names and Synonyms
- 2-Chloro-4-Nitroimidazole Systematic Name
- 1H-Imidazole, 2-chloro-5-nitro- Synonym
- 1H-Imidazole, 2-chloro-4-nitro- Synonym
- 2-Chloro-5-nitro-1H-imidazole Synonym
- 2-Chloro-4-nitroimidazole Synonym
- P21 Synonym
- 2-Chloro-4(5)-nitroimidazole Synonym
- 2-Chloro-4-nitro-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.52 g/mol | CAS Common Chemistry |
| 147.52100000000002 g/mol | RDKit | |
| 147.521 g/mol | RDKit | |
| 147.518 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=BOJZBRDIZUHTCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | 2-Chloro-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 | 0.9712999999999998 | RDKit |
| 0.9713 | RDKit | |
| Molar Refractivity | 30.2521 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.983553984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 147.52 g/mol. Edit any field — others recompute live.
