SDF/Mol File of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid (C9H5IN2O3)
Identification of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid Chemical Compound
| Chemical Formula | C9H5IN2O3 |
|---|---|
| Molecular Weight | 316.05207 g/mol |
| IUPAC Name | 6-iodo-4-oxo-1,4-dihydroquinazoline-8-carboxylic acid |
| SMILES String | OC(=O)c1cc(I)cc2c(=O)nc[nH]c12 |
| InChI | InChI=1S/C9H5IN2O3/c10-4-1-5-7(6(2-4)9(14)15)11-3-12-8(5)13/h1-3H,(H,14,15)(H,11,12,13) |
| InChIKey | DYNKZQKHWZGMSD-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-hydroxy-6-iodoquinazoline-8-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 4-hydroxy-6-iodoquinazoline-8-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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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-hydroxy-6-iodoquinazoline-8-carboxylic acid Molecule
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Chemical structure of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid is available in chemical structure page of 4-hydroxy-6-iodoquinazoline-8-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 4-hydroxy-6-iodoquinazoline-8-carboxylic acid
The molecular weight of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid is available in molecular weight page of 4-hydroxy-6-iodoquinazoline-8-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 4-hydroxy-6-iodoquinazoline-8-carboxylic acid
The chemical formula of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid is given in chemical formula page of 4-hydroxy-6-iodoquinazoline-8-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 4-hydroxy-6-iodoquinazoline-8-carboxylic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid is:
InChI=1S/C9H5IN2O3/c10-4-1-5-7(6(2-4)9(14)15)11-3-12-8(5)13/h1-3H,(H,14,15)(H,11,12,13)
It can provide a standard way to encode the molecular information of 4-hydroxy-6-iodoquinazoline-8-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 4-hydroxy-6-iodoquinazoline-8-carboxylic acid is:
InChIKey=DYNKZQKHWZGMSD-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-hydroxy-6-iodoquinazoline-8-carboxylic acid, but it needs to be linked to the full InChI to get back to the original structure of the 4-hydroxy-6-iodoquinazoline-8-carboxylic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid
The 4-hydroxy-6-iodoquinazoline-8-carboxylic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid including the registry numbers are listed below, if available:
- 1269421-79-5
- 4-hydroxy-6-iodoquinazoline-8-carboxylic acid
4-hydroxy-6-iodoquinazoline-8-carboxylic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-hydroxy-6-iodoquinazoline-8-carboxylic acid formula? |
|---|
| C9H5IN2O3 |
| How many atoms and what elements are included in the 4-hydroxy-6-iodoquinazoline-8-carboxylic acid molecule? |
| 20 atom(s) - 5 Hydrogen atom(s), 9 Carbon atom(s), 2 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Iodine atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-hydroxy-6-iodoquinazoline-8-carboxylic acid structure? |
| 21 bond(s) - 16 non-H bond(s), 9 multiple bond(s), 1 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 carboxylic acid(s) (aromatic), 1 amidine derivative(s), 1 secondary amine(s) (aromatic), and 1 hydroxyl group(s) |
| What’s the 4-hydroxy-6-iodoquinazoline-8-carboxylic acid’s molar mass? |
| 316.05207 g/mol |
| What’s the SMILES structure of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid? |
| OC(=O)c1cc(I)cc2c(=O)nc[nH]c12 |
| What’s the InChI code of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid? |
| InChI=1S/C9H5IN2O3/c10-4-1-5-7(6(2-4)9(14)15)11-3-12-8(5)13/h1-3H,(H,14,15)(H,11,12,13) |
| What’s the InChIKey format of 4-hydroxy-6-iodoquinazoline-8-carboxylic acid? |
| DYNKZQKHWZGMSD-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).