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Molecule
5-Methyl-4-Nitroimidazole
CAS: 14003-66-8 · C4H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14003-66-8
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
14003-66-8
SMILES
Cc1nc[nH]c1[N+](=O)[O-]
InChI Key
WSYOWIMKNNMEMZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6)
Names and Synonyms
- 5-Methyl-4-Nitroimidazole Systematic Name
- 1H-Imidazole, 4-methyl-5-nitro- Synonym
- Imidazole, 4-methyl-5-nitro- Synonym
- Imidazole, 4(or 5)-methyl-5(or 4)-nitro- Synonym
- 4-Methyl-5-nitro-1H-imidazole Synonym
- 4-Methyl-5-nitroimidazole Synonym
- 5-Methyl-4-nitroimidazole Synonym
- RP 8549 Synonym
- NSC 156634 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.103 g/mol | RDKit | |
| 128.111 g/mol | chempirical lib | |
| 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 |
| 0.6263 | RDKit | |
| Molar Refractivity | 29.9791 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 127.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
