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Molecule
5-Iodo-1-Methyl-1H-Imidazole
CAS: 71759-88-1 · C4H5IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71759-88-1
- Molecular Formula
- C4H5IN2
- Molecular Mass
- 208.00 g/mol
Identifiers
CAS Registry Number
71759-88-1
SMILES
Cn1cncc1I
InChI Key
DPUVICGLBCCTDM-UHFFFAOYSA-N
InChI
InChI=1S/C4H5IN2/c1-7-3-6-2-4(7)5/h2-3H,1H3
Names and Synonyms
- 5-Iodo-1-Methyl-1H-Imidazole Synonym
- 1H-Imidazole, 5-iodo-1-methyl- Synonym
- 5-Iodo-1-methyl-1H-imidazole Synonym
- 5-Iodo-1-methylimidazole Synonym
- 1-Methyl-5-iodoimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.00 g/mol | CAS Common Chemistry |
| 208.00199999999998 g/mol | RDKit | |
| 208.002 g/mol | RDKit | |
| 209.01 g/mol | chempirical lib | |
| Canonical SMILES | IC1=CN=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5IN2/c1-7-3-6-2-4(7)5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPUVICGLBCCTDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | 5-Iodo-1-methyl-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.0247 | RDKit |
| Molar Refractivity | 35.925000000000004 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
8
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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
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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.
