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Molecule
4,5-Diiodo-2-Methyl-1H-Imidazole
CAS: 73746-44-8 · C4H4I2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73746-44-8
- Molecular Formula
- C4H4I2N2
- Molecular Mass
- 333.90 g/mol
Identifiers
CAS Registry Number
73746-44-8
SMILES
Cc1nc(I)c(I)[nH]1
InChI Key
WFEZOLYJPCODOA-UHFFFAOYSA-N
InChI
InChI=1S/C4H4I2N2/c1-2-7-3(5)4(6)8-2/h1H3,(H,7,8)
Names and Synonyms
- 4,5-Diiodo-2-Methyl-1H-Imidazole Synonym
- 1H-Imidazole, 4,5-diiodo-2-methyl- Synonym
- 4,5-Diiodo-2-methyl-1H-imidazole Synonym
- 4,5-Diiodo-2-methylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.90 g/mol | CAS Common Chemistry |
| 333.89799999999997 g/mol | RDKit | |
| 333.898 g/mol | RDKit | |
| Canonical SMILES | IC=1N=C(NC1I)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4I2N2/c1-2-7-3(5)4(6)8-2/h1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WFEZOLYJPCODOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5-Diiodo-2-methyl-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.92732 | RDKit |
| 1.9273 | RDKit | |
| 2.04 | chempirical lib | |
| Molar Refractivity | 48.758700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 333.846394128 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 |
|---|
200 ppm
180
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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.
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MW = 333.90 g/mol. Edit any field — others recompute live.
