Back to Search
2-Hydroxymethyl-1-Methyl-5-Nitroimidazole
CAS: 936-05-0 | C5H7N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
936-05-0
Molecular Formula:
C5H7N3O3
Molecular Mass:
157.13 g/mol
Names and Synonyms:
2-Hydroxymethyl-1-Methyl-5-Nitroimidazole
1H-Imidazole-2-methanol, 1-methyl-5-nitro-
Imidazole-2-methanol, 1-methyl-5-nitro-
1-Methyl-5-nitro-1H-imidazole-2-methanol
2-Hydroxymethyl-1-methyl-5-nitroimidazole
1-Methyl-2-hydroxymethyl-5-nitroimidazole
1-Methyl-5-nitro-2-imidazolemethanol
Hydroxydimetridazole
(1-Methyl-5-nitro-1H-imidazol-2-yl)-methanol
(1-Methyl-5-nitroimidazol-2-yl)methanol
Identifiers:
SMILES:
Cn1c([N+](=O)[O-])cnc1CO
InChI:
InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
Key Properties
Melting Point
116-117 °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 | 157.13 g/mol | CAS Common Chemistry |
| 157.129 g/mol | RDKit | |
| 157.048741084 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(N1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSAQDPJIVQMBAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | 2-Hydroxymethyl-1-methyl-5-nitroimidazole | 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 | 81.19 Ų | RDKit |
| LogP | -0.17940000000000017 | RDKit |
| Molar Refractivity | 35.7852 | RDKit |
