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Molecule
Imidazole-4,5-Dicarboxylic Acid
CAS: 570-22-9 · C5H4N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 570-22-9
- Molecular Formula
- C5H4N2O4
- Molecular Mass
- 156.10 g/mol
Identifiers
CAS Registry Number
570-22-9
SMILES
O=C(O)c1nc[nH]c1C(=O)O
InChI Key
ZEVWQFWTGHFIDH-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
Names and Synonyms
- Imidazole-4,5-Dicarboxylic Acid Synonym
- 1H-Imidazole-4,5-dicarboxylic acid Synonym
- Imidazole-4,5-dicarboxylic acid Synonym
- 4,5-Glyoxalinedicarboxylic acid Synonym
- 4,5-Dicarboxyimidazole Synonym
- α,β-Imidazoledicarboxylic acid Synonym
- NSC 9236 Synonym
- 4,5-Imidazoledicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.10 g/mol | CAS Common Chemistry |
| 156.097 g/mol | RDKit | |
| 157.105 g/mol | chempirical lib | |
| Density | 0.20 g/cm³ | CAS Common Chemistry |
| 0.2 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=1N=CNC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEVWQFWTGHFIDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 288 °C | CAS Common Chemistry |
| Name | Imidazole-4,5-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.27999999999999 Ų | RDKit |
| 103.28 Ų | RDKit | |
| 98.96 Ų | chempirical lib | |
| LogP | -0.19389999999999996 | RDKit |
| -0.1939 | RDKit | |
| Molar Refractivity | 32.506299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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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Quick conversion
MW = 156.10 g/mol; density = 0.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N2O4.
