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Molecule
5-Chloro-1-Methyl-4-Nitroimidazole
CAS: 4897-25-0 · C4H4ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4897-25-0
- Molecular Formula
- C4H4ClN3O2
- Molecular Mass
- 161.55 g/mol
Identifiers
CAS Registry Number
4897-25-0
SMILES
Cn1cnc([N+](=O)[O-])c1Cl
InChI Key
OSJUNMSWBBOTQU-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3
Names and Synonyms
- 5-Chloro-1-Methyl-4-Nitroimidazole Synonym
- 1H-Imidazole, 5-chloro-1-methyl-4-nitro- Synonym
- Imidazole, 5-chloro-1-methyl-4-nitro- Synonym
- 5-Chloro-1-methyl-4-nitro-1H-imidazole Synonym
- 1-Methyl-4-nitro-5-chloroimidazole Synonym
- 5-Chloro-1-methyl-4-nitroimidazole Synonym
- 1-Methyl-5-chloro-4-nitroimidazole Synonym
- S 50154-9 Synonym
- CMNI Synonym
- P14 Synonym
- PCMNI Synonym
- NSC 7852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.55 g/mol | CAS Common Chemistry |
| 161.548 g/mol | RDKit | |
| 162.553 g/mol | chempirical lib | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.682 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C=1N=CN(C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSJUNMSWBBOTQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | 5-Chloro-1-methyl-4-nitroimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.959999999999994 Ų | RDKit |
| 60.96 Ų | RDKit | |
| 62.66 Ų | chempirical lib | |
| LogP | 0.9816999999999998 | RDKit |
| 0.9817 | RDKit | |
| Molar Refractivity | 34.872400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 160.999204048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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20
0 ppm
| 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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Quick conversion
MW = 161.55 g/mol; density = 1.680 g/mL. Edit any field — others recompute live.
