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Molecule
4,5-Diiodo-1H-Imidazole
CAS: 15813-09-9 · C3H2I2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15813-09-9
- Molecular Formula
- C3H2I2N2
- Molecular Mass
- 319.87 g/mol
Identifiers
CAS Registry Number
15813-09-9
SMILES
Ic1nc[nH]c1I
InChI Key
XMWPTVMTXKJONE-UHFFFAOYSA-N
InChI
InChI=1S/C3H2I2N2/c4-2-3(5)7-1-6-2/h1H,(H,6,7)
Names and Synonyms
- 4,5-Diiodo-1H-Imidazole Synonym
- 1H-Imidazole, 4,5-diiodo- Synonym
- Imidazole, 4,5-diiodo- Synonym
- 4,5-Diiodo-1H-imidazole Synonym
- 4,5-Diiodoimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.87 g/mol | CAS Common Chemistry |
| 319.871 g/mol | RDKit | |
| 320.879 g/mol | chempirical lib | |
| Canonical SMILES | IC=1N=CNC1I | CAS Common Chemistry |
| InChI | InChI=1S/C3H2I2N2/c4-2-3(5)7-1-6-2/h1H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=XMWPTVMTXKJONE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 4,5-Diiodo-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 | 1.6189 | RDKit |
| Molar Refractivity | 44.021699999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 319.830744064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
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MW = 319.87 g/mol. Edit any field — others recompute live.
