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Molecule
2-Propyl-1H-Imidazole-4,5-Dicarboxylic Acid
CAS: 58954-23-7 · C8H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58954-23-7
- Molecular Formula
- C8H10N2O4
- Molecular Mass
- 198.18 g/mol
Identifiers
CAS Registry Number
58954-23-7
SMILES
CCCc1nc(C(=O)O)c(C(=O)O)[nH]1
InChI Key
BGPZYJSOTDBJMV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
Names and Synonyms
- 2-Propyl-1H-Imidazole-4,5-Dicarboxylic Acid Systematic Name
- 1H-Imidazole-4,5-dicarboxylic acid, 2-propyl- Synonym
- Imidazole-4,5-dicarboxylic acid, 2-propyl- Synonym
- 2-Propyl-1H-imidazole-4,5-dicarboxylic acid Synonym
- IEM 1795 Synonym
- 2-Propyl-4,5-imidazoledicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.18 g/mol | CAS Common Chemistry |
| 198.178 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=C(NC1C(=O)O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BGPZYJSOTDBJMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-264 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Propyl-1H-imidazole-4,5-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.28 Ų | RDKit |
| 98.99 Ų | chempirical lib | |
| LogP | 0.7585999999999999 | RDKit |
| 0.7586 | RDKit | |
| Molar Refractivity | 46.5013 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 198.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 198.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O4.
