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Molecule
2-Hydroxymethyl-1-Methyl-5-Nitroimidazole
CAS: 936-05-0 · C5H7N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 936-05-0
- Molecular Formula
- C5H7N3O3
- Molecular Mass
- 157.13 g/mol
Identifiers
CAS Registry Number
936-05-0
SMILES
Cn1c([N+](=O)[O-])cnc1CO
InChI Key
JSAQDPJIVQMBAY-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
Names and Synonyms
- 2-Hydroxymethyl-1-Methyl-5-Nitroimidazole Synonym
- 1H-Imidazole-2-methanol, 1-methyl-5-nitro- Synonym
- Imidazole-2-methanol, 1-methyl-5-nitro- Synonym
- 1-Methyl-5-nitro-1H-imidazole-2-methanol Synonym
- 2-Hydroxymethyl-1-methyl-5-nitroimidazole Synonym
- 1-Methyl-2-hydroxymethyl-5-nitroimidazole Synonym
- 1-Methyl-5-nitro-2-imidazolemethanol Synonym
- Hydroxydimetridazole Synonym
- (1-Methyl-5-nitro-1H-imidazol-2-yl)-methanol Synonym
- (1-Methyl-5-nitroimidazol-2-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.13 g/mol | CAS Common Chemistry |
| 157.129 g/mol | RDKit | |
| 158.137 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| 82.89 Ų | chempirical lib | |
| LogP | -0.17940000000000017 | RDKit |
| -0.1794 | RDKit | |
| Molar Refractivity | 35.7852 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 157.048741084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 157.13 g/mol. Edit any field — others recompute live.
