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2-Methyl-5-Nitroimidazole
CAS: 88054-22-2 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88054-22-2
Molecular Formula:
C4H5N3O2
Molecular Mass:
127.10 g/mol
Names and Synonyms:
2-Methyl-5-Nitroimidazole
1H-Imidazole, 2-methyl-5-nitro-
Imidazole, 2-methyl-4-nitro-
1H-Imidazole, 2-methyl-4-nitro-
Imidazole, 2-methyl-4(or 5)-nitro-
2-Methyl-5-nitro-1H-imidazole
2-Methyl-4-nitroimidazole
2-Methyl-5-nitroimidazole
RP 8532
Menidazole
2-Methyl-4-nitro-1H-imidazole
L 581490
4-Nitro-2-methylimidazole
Identifiers:
SMILES:
Cc1ncc([N+](=O)[O-])[nH]1
InChI:
InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)
Key Properties
Melting Point
248 °C
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 | 127.10 g/mol | CAS Common Chemistry |
| 127.103 g/mol | RDKit | |
| 127.0381764 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=FFYTTYVSDVWNMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-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 | 0.62632 | RDKit |
| Molar Refractivity | 29.9791 | RDKit |
