Back to Search
1-Methyl-4-Nitroimidazole
CAS: 3034-41-1 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3034-41-1
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.10299999999998 g/mol
Names and Synonyms:
1-Methyl-4-Nitroimidazole
1H-Imidazole, 1-methyl-4-nitro-
Imidazole, 1-methyl-4-nitro-
1-Methyl-4-nitro-1H-imidazole
1-Methyl-4-nitroimidazole
Identifiers:
SMILES:
Cn1cnc([N+](=O)[O-])c1
InChI:
InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.10299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 60.959999999999994 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3282999999999998 | RDKit |
| molecular_mass | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1N=CN(C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 133-140 °C None | Legacy Database |
| cas-name | 1-Methyl-4-nitroimidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.862399999999997 | RDKit |
