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Nitroimidazole
CAS: 3034-38-6 | C3H3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3034-38-6
Molecular Formula:
C3H3N3O2
Molecular Weight:
113.076 g/mol
Names and Synonyms:
Nitroimidazole
1H-Imidazole, 5-nitro-
Imidazole, 4-nitro-
1H-Imidazole, 4-nitro-
Imidazole, 4(or 5)-nitro-
5-Nitro-1H-imidazole
4-Nitroimidazole
5-Nitroimidazole
4(5)-Nitroimidazole
1H-5-Nitroimidazole
1H-4-Nitroimidazole
NSC 50359
4-Nitro-1H-imidazole
Identifiers:
SMILES:
O=[N+]([O-])c1cnc[nH]1
InChI:
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.08 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Nitroimidazole None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=VYDWQPKRHOGLPA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 303 °C (decomp) None | Legacy Database |
| cas-name | 5-Nitroimidazole None | Legacy Database |
| wikipedia-name | Nitroimidazole None | Legacy Database |
| LogP | 0.31789999999999985 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.076 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.022526336 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 71.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.242099999999997 | RDKit |
