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Imidazole-4-Carboxaldehyde
CAS: 3034-50-2 | C4H4N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3034-50-2
Molecular Formula:
C4H4N2O
Molecular Weight:
96.08899999999998 g/mol
Names and Synonyms:
Imidazole-4-Carboxaldehyde
Synonym
1H-Imidazole-5-carboxaldehyde
Synonym
Imidazole-4-carboxaldehyde
Synonym
1H-Imidazole-4-carboxaldehyde
Synonym
Imidazole-4(or 5)-carboxaldehyde
Synonym
4-Formylimidazole
Synonym
4(5)-Imidazolecarboxaldehyde
Synonym
1H-Imidazol-4-ylcarboxaldehyde
Synonym
3H-Imidazole-4-carboxaldehyde
Synonym
5-Imidazolecarboxaldehyde
Synonym
NSC 400521
Synonym
1H-Imidazol-4-carboxaldehyde
Synonym
1H-Imidazole-4-carboxaldehyde
Synonym
1H-Imidazol-5-carboxaldehyde
Synonym
1H-Imidazole-5-carbaldehyde
Synonym
1H-Imidazole-4-carbaldehyde
Synonym
Identifiers:
SMILES:
O=Cc1cnc[nH]1
InChI:
InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Failed to fetch
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.09 g/mol | Legacy Database |
| cas-canonical-smile | O=CC1=CN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=ZQEXIXXJFSQPNA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 173-174 °C None | Legacy Database |
| cas-name | Imidazole-4-carboxaldehyde None | Legacy Database |
| LogP | 0.22219999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.08899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.032362748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 45.75 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.975199999999994 | RDKit |