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Molecule
Imidazole-2-Carboxaldehyde
CAS: 10111-08-7 · C4H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10111-08-7
- Molecular Formula
- C4H4N2O
- Molecular Mass
- 96.09 g/mol
Identifiers
CAS Registry Number
10111-08-7
SMILES
O=Cc1ncc[nH]1
InChI Key
XYHKNCXZYYTLRG-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6)
Names and Synonyms
- Imidazole-2-Carboxaldehyde Common Name
- 1H-Imidazole-2-carboxaldehyde Synonym
- Imidazole-2-carboxaldehyde Synonym
- 2-Formylimidazole Synonym
- 2-Imidazolecarbaldehyde Synonym
- 2-Imidazolylformaldehyde Synonym
- 1H-Imidazole-2-carbaldehyde Synonym
- Imidazole-2-formaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.09 g/mol | CAS Common Chemistry |
| 96.08899999999998 g/mol | RDKit | |
| 96.089 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 |
| 41.46 Ų | chempirical lib | |
| LogP | 0.22219999999999995 | RDKit |
| 0.2222 | RDKit | |
| Molar Refractivity | 23.975199999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 96.032362748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 96.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O.
