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Molecule
2,4-Dinitroimidazole
CAS: 5213-49-0 · C3H2N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5213-49-0
- Molecular Formula
- C3H2N4O4
- Molecular Mass
- 158.07 g/mol
Identifiers
CAS Registry Number
5213-49-0
SMILES
O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1
InChI Key
FLDSOXFRYVOGFK-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
Names and Synonyms
- 2,4-Dinitroimidazole Systematic Name
- 1H-Imidazole, 2,5-dinitro- Synonym
- Imidazole, 2,4-dinitro- Synonym
- 1H-Imidazole, 2,4-dinitro- Synonym
- Imidazole, 2,4(or 2,5)-dinitro- Synonym
- 2,5-Dinitro-1H-imidazole Synonym
- 2,4-Dinitroimidazole Synonym
- KA 121 Synonym
- 2,5-Dinitroimidazole Synonym
- 2,4(5)-Dinitroimidazole Synonym
- NSC 342704 Synonym
- 2,4-Dinitro-1H-imidazole Synonym
- 2,4-Dinitro-3H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.07 g/mol | CAS Common Chemistry |
| 158.073 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.6385 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=NC=C(N1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=FLDSOXFRYVOGFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 271-271.5 °C | CAS Common Chemistry |
| Name | 2,4-Dinitroimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 114.96000000000001 Ų | RDKit |
| 114.96 Ų | RDKit | |
| LogP | 0.22609999999999986 | RDKit |
| 0.2261 | RDKit | |
| Molar Refractivity | 31.896500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.007604544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 158.07 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
