Formula of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid (C11H10ClN3O2)
Identification of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid Chemical Compound
| Chemical Formula | C11H10ClN3O2 |
|---|---|
| Molecular Weight | 251.669 g/mol |
| IUPAC Name | 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid |
| SMILES String | Cc1ncn(c1C)c2nccc(C(O)=O)c2Cl |
| InChI | InChI=1S/C11H10ClN3O2/c1-6-7(2)15(5-14-6)10-9(12)8(11(16)17)3-4-13-10/h3-5H,1-2H3,(H,16,17) |
| InChIKey | YPZHQXVPTJCNGW-UHFFFAOYSA-N |
Chemical Formula Description
The 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid molecule contains a total of 27 atom(s). There are 10 Hydrogen atom(s), 11 Carbon atom(s), 3 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Chlorine atom(s). A chemical formula of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid can therefore be written as:
C11H10ClN3O2
The chemical formula of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid Molecule
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Structure Data File (SDF/MOL File) of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid
The structure data file (SDF/MOL File) of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid is available for download in the SDF page of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid providing the information about the atoms, bonds, connectivity and coordinates of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid, which is not completely available in the chemical formula representation. The 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid
The chemical structure image of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid is available in chemical structure page of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid and the chemical bonds that hold the atoms together.
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Molecular weight of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid
The molecular weight of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid is available in molecular weight page of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid.
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InChI (IUPAC International Chemical Identifier) information of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid is:
InChI=1S/C11H10ClN3O2/c1-6-7(2)15(5-14-6)10-9(12)8(11(16)17)3-4-13-10/h3-5H,1-2H3,(H,16,17)
It can provide a standard way to encode the molecular information of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid is:
InChIKey=YPZHQXVPTJCNGW-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid, but it needs to be linked to the full InChI to get back to the original structure of the 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid
The 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid including the registry numbers is given below, if available:
None available.
3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid? |
|---|
| C11H10ClN3O2 |
| How many atoms and what are they in the 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid structure? |
| 27 atom(s) - 10 Hydrogen atom(s), 11 Carbon atom(s), 3 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what are they in the 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid structure? |
| 28 bond(s) - 18 non-H bond(s), 12 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 hydroxyl group(s), 1 Imidazole(s), and 1 Pyridine(s) |
| What’s the molecular weight of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid? |
| 251.669 g/mol |
| What’s the SMILES string of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid? |
| Cc1ncn(c1C)c2nccc(C(O)=O)c2Cl |
| What’s the InChI of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid? |
| InChI=1S/C11H10ClN3O2/c1-6-7(2)15(5-14-6)10-9(12)8(11(16)17)3-4-13-10/h3-5H,1-2H3,(H,16,17) |
| What’s the InChIKey of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid? |
| YPZHQXVPTJCNGW-UHFFFAOYSA-N |
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