Back to Search
Molecule
4,5-Dimethyl 1H-Imidazole-4,5-Dicarboxylate
CAS: 3304-70-9 · C7H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3304-70-9
- Molecular Formula
- C7H8N2O4
- Molecular Mass
- 184.15 g/mol
Identifiers
CAS Registry Number
3304-70-9
SMILES
COC(=O)c1nc[nH]c1C(=O)OC
InChI Key
CUIWFAXEALIQJS-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
Names and Synonyms
- 4,5-Dimethyl 1H-Imidazole-4,5-Dicarboxylate Systematic Name
- 1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester Synonym
- Imidazole-4,5-dicarboxylic acid, dimethyl ester Synonym
- 1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester Synonym
- 4,5-Dimethyl 1H-imidazole-4,5-dicarboxylate Synonym
- Dimethyl imidazole-4,5-dicarboxylate Synonym
- Dimethyl 1H-imidazole-4,5-dicarboxylate Synonym
- NSC 44628 Synonym
- NSC 44693 Synonym
- Imidazol-4,5-dicarboxylic acid dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.15 g/mol | CAS Common Chemistry |
| 184.15099999999998 g/mol | RDKit | |
| 184.151 g/mol | RDKit | |
| 185.159 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1N=CNC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CUIWFAXEALIQJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-203 °C | CAS Common Chemistry |
| Name | 4,5-Dimethyl 1H-imidazole-4,5-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.28 Ų | RDKit |
| 76.96 Ų | chempirical lib | |
| LogP | -0.017099999999999838 | RDKit |
| -0.0171 | RDKit | |
| Molar Refractivity | 41.266700000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 184.048406736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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
Convert
Quick conversion
MW = 184.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O4.
