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Molecule
5-Iodo-2-Methyl-1H-Imidazole
CAS: 73746-45-9 · C4H5IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73746-45-9
- Molecular Formula
- C4H5IN2
- Molecular Mass
- 208.00 g/mol
Identifiers
CAS Registry Number
73746-45-9
SMILES
Cc1ncc(I)[nH]1
InChI Key
SEDSLMWYUQACGR-UHFFFAOYSA-N
InChI
InChI=1S/C4H5IN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7)
Names and Synonyms
- 5-Iodo-2-Methyl-1H-Imidazole Synonym
- 1H-Imidazole, 5-iodo-2-methyl- Synonym
- 1H-Imidazole, 4-iodo-2-methyl- Synonym
- 5-Iodo-2-methyl-1H-imidazole Synonym
- 4-Iodo-2-methylimidazole Synonym
- 4-Iodo-2-methyl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.00 g/mol | CAS Common Chemistry |
| 208.002 g/mol | RDKit | |
| Canonical SMILES | IC1=CN=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5IN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SEDSLMWYUQACGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | 5-Iodo-2-methyl-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.32272 | RDKit |
| 1.3227 | RDKit | |
| Molar Refractivity | 36.0417 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 207.94974616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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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MW = 208.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5IN2.
