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Imidazole-2-Carboxaldehyde
CAS: 10111-08-7 | C4H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10111-08-7
Molecular Formula:
C4H4N2O
Molecular Mass:
96.09 g/mol
Names and Synonyms:
Imidazole-2-Carboxaldehyde
1H-Imidazole-2-carboxaldehyde
Imidazole-2-carboxaldehyde
2-Formylimidazole
2-Imidazolecarbaldehyde
2-Imidazolylformaldehyde
1H-Imidazole-2-carbaldehyde
Imidazole-2-formaldehyde
Identifiers:
SMILES:
O=Cc1ncc[nH]1
InChI:
InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6)
Key Properties
Melting Point
204 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.09 g/mol | CAS Common Chemistry |
| 96.08899999999998 g/mol | RDKit | |
| 96.032362748 g/mol | RDKit | |
| Canonical SMILES | O=CC1=NC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=XYHKNCXZYYTLRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | Imidazole-2-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| LogP | 0.22219999999999995 | RDKit |
| Molar Refractivity | 23.975199999999994 | RDKit |
