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Molecule
1H-Imidazole-5-Carboxylic Acid
CAS: 1072-84-0 · C4H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-84-0
- Molecular Formula
- C4H4N2O2
- Molecular Mass
- 112.09 g/mol
Identifiers
CAS Registry Number
1072-84-0
SMILES
O=C(O)c1cnc[nH]1
InChI Key
NKWCGTOZTHZDHB-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
Names and Synonyms
- 1H-Imidazole-5-Carboxylic Acid Systematic Name
- 1H-Imidazole-5-carboxylic acid Synonym
- Imidazole-4-carboxylic acid Synonym
- 1H-Imidazole-4-carboxylic acid Synonym
- Imidazole-4(or 5)-carboxylic acid Synonym
- 4-Carboxyimidazole Synonym
- Imidazole-5-carboxylic acid Synonym
- NSC 32340 Synonym
- 1H-Imidazol-3-ium-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.09 g/mol | CAS Common Chemistry |
| 112.088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NKWCGTOZTHZDHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C | CAS Common Chemistry |
| Name | 1H-Imidazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.69 Ų | chempirical lib | |
| LogP | 0.10789999999999988 | RDKit |
| 0.1079 | RDKit | |
| Molar Refractivity | 25.547 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 112.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O2.
