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Molecule
1H-Imidazole-4,5-Dicarboxylic Acid, 2-Propyl-, 4,5-Diethyl Ester
CAS: 144689-94-1 · C12H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144689-94-1
- Molecular Formula
- C12H18N2O4
- Molecular Mass
- 254.29 g/mol
Identifiers
CAS Registry Number
144689-94-1
SMILES
CCCc1nc(C(=O)OCC)c(C(=O)OCC)[nH]1
InChI Key
ZQPMIDPIXSMOAD-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O4/c1-4-7-8-13-9(11(15)17-5-2)10(14-8)12(16)18-6-3/h4-7H2,1-3H3,(H,13,14)
Names and Synonyms
- 1H-Imidazole-4,5-Dicarboxylic Acid, 2-Propyl-, 4,5-Diethyl Ester Systematic Name
- 1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, 4,5-diethyl ester Synonym
- 1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, diethyl ester Synonym
- Diethyl 2-propylimidazole-4,5-dicarboxylate Synonym
- Diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.29 g/mol | CAS Common Chemistry |
| 254.28599999999994 g/mol | RDKit | |
| 254.286 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1N=C(NC1C(=O)OCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O4/c1-4-7-8-13-9(11(15)17-5-2)10(14-8)12(16)18-6-3/h4-7H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQPMIDPIXSMOAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | 1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, 4,5-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.28 Ų | RDKit |
| 76.99 Ų | chempirical lib | |
| LogP | 1.7156 | RDKit |
| 1.55 | chempirical lib | |
| Molar Refractivity | 64.49570000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 254.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 254.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2O4.
