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Molecule
1-Methyl-1H-Imidazole-4,5-Dicarboxylic Acid
CAS: 19485-38-2 · C6H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19485-38-2
- Molecular Formula
- C6H6N2O4
- Molecular Mass
- 170.12 g/mol
Identifiers
CAS Registry Number
19485-38-2
SMILES
Cn1cnc(C(=O)O)c1C(=O)O
InChI Key
YARDQACXPOQDMO-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
Names and Synonyms
- 1-Methyl-1H-Imidazole-4,5-Dicarboxylic Acid Systematic Name
- 1H-Imidazole-4,5-dicarboxylic acid, 1-methyl- Synonym
- Imidazole-4,5-dicarboxylic acid, 1-methyl- Synonym
- 1-Methyl-1H-imidazole-4,5-dicarboxylic acid Synonym
- 1-Methylimidazole-4,5-dicarboxylic acid Synonym
- 1-Methyl-4,5-dicarboxyimidazole Synonym
- IEM 1573 Synonym
- 4,5-Dicarboxy-N-methylimidazole Synonym
- 1-Methy-4,5-imidazoledicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.12 g/mol | CAS Common Chemistry |
| 170.12399999999997 g/mol | RDKit | |
| 170.124 g/mol | RDKit | |
| 171.132 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1N=CN(C1C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YARDQACXPOQDMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-263 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-imidazole-4,5-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| 98.96 Ų | chempirical lib | |
| LogP | -0.1835000000000001 | RDKit |
| -0.1835 | RDKit | |
| Molar Refractivity | 37.126599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 170.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 170.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O4.
