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5-Iodo-1-Methyl-1H-Imidazole
CAS: 71759-88-1 | C4H5IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71759-88-1
Molecular Formula:
C4H5IN2
Molecular Mass:
208.00 g/mol
Names and Synonyms:
5-Iodo-1-Methyl-1H-Imidazole
1H-Imidazole, 5-iodo-1-methyl-
5-Iodo-1-methyl-1H-imidazole
5-Iodo-1-methylimidazole
1-Methyl-5-iodoimidazole
Identifiers:
SMILES:
Cn1cncc1I
InChI:
InChI=1S/C4H5IN2/c1-7-3-6-2-4(7)5/h2-3H,1H3
Key Properties
Melting Point
106-107 °C @ Solvent: Carbon tetrachloride
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.00 g/mol | CAS Common Chemistry |
| 208.00199999999998 g/mol | RDKit | |
| 207.94974616 g/mol | RDKit | |
| 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 |
| 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 | RDKit |
