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Molecule
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 Mass
- 96.09 g/mol
Identifiers
CAS Registry Number
3034-50-2
SMILES
O=Cc1cnc[nH]1
InChI Key
ZQEXIXXJFSQPNA-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)
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
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=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQEXIXXJFSQPNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C | CAS Common Chemistry |
| Name | Imidazole-4-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...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
