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5-Methyl-4-Nitroimidazole
CAS: 14003-66-8 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14003-66-8
Molecular Formula:
C4H5N3O2
Molecular Mass:
127.10 g/mol
Names and Synonyms:
5-Methyl-4-Nitroimidazole
1H-Imidazole, 4-methyl-5-nitro-
Imidazole, 4-methyl-5-nitro-
Imidazole, 4(or 5)-methyl-5(or 4)-nitro-
4-Methyl-5-nitro-1H-imidazole
4-Methyl-5-nitroimidazole
5-Methyl-4-nitroimidazole
RP 8549
NSC 156634
Identifiers:
SMILES:
Cc1nc[nH]c1[N+](=O)[O-]
InChI:
InChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6)
Key Properties
Melting Point
242-245 °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 |
| 127.10299999999998 g/mol | RDKit | |
| 127.0381764 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1NC=NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WSYOWIMKNNMEMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-245 °C | CAS Common Chemistry |
| Name | 5-Methyl-4-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 | 0.6263199999999999 | RDKit |
| Molar Refractivity | 29.9791 | RDKit |
