SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
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. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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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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Chemical structure of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid
The chemical formula of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid is given in chemical formula page of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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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
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid including the registry numbers are listed 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 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid formula? |
|---|
| C11H10ClN3O2 |
| How many atoms and what elements are included in the 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid molecule? |
| 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 kind of bonds are 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 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid’s molar mass? |
| 251.669 g/mol |
| What’s the SMILES structure 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 code 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 format of 3-chloro-2-(4,5-dimethyl-1H-imidazol-1-yl)pyridine-4-carboxylic acid? |
| YPZHQXVPTJCNGW-UHFFFAOYSA-N |
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