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2,4-Dinitroimidazole
CAS: 5213-49-0 | C3H2N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5213-49-0
Molecular Formula:
C3H2N4O4
Molecular Mass:
158.07 g/mol
Names and Synonyms:
2,4-Dinitroimidazole
1H-Imidazole, 2,5-dinitro-
Imidazole, 2,4-dinitro-
1H-Imidazole, 2,4-dinitro-
Imidazole, 2,4(or 2,5)-dinitro-
2,5-Dinitro-1H-imidazole
2,4-Dinitroimidazole
KA 121
2,5-Dinitroimidazole
2,4(5)-Dinitroimidazole
NSC 342704
2,4-Dinitro-1H-imidazole
2,4-Dinitro-3H-imidazole
Identifiers:
SMILES:
O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1
InChI:
InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
Key Properties
Melting Point
271-271.5 °C
CAS Common Chemistry
Density
1.64 g/cm³
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 | 158.07 g/mol | CAS Common Chemistry |
| 158.073 g/mol | RDKit | |
| 158.007604544 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 |
| LogP | 0.22609999999999986 | RDKit |
| Molar Refractivity | 31.896500000000003 | RDKit |
