SDF/Mol File of 2-(Quinoxalin-6-yl)acetic acid (C10H8N2O2)
Identification of 2-(Quinoxalin-6-yl)acetic acid Chemical Compound
| Chemical Formula | C10H8N2O2 |
|---|---|
| Molecular Weight | 188.18272 g/mol |
| IUPAC Name | 2-(quinoxalin-6-yl)acetic acid |
| SMILES String | OC(=O)Cc2ccc1nccnc1c2 |
| InChI | InChI=1S/C10H8N2O2/c13-10(14)6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6H2,(H,13,14) |
| InChIKey | NRRFVLPMUSJDJY-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-(Quinoxalin-6-yl)acetic 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 2-(Quinoxalin-6-yl)acetic 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-(Quinoxalin-6-yl)acetic acid Molecule
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Chemical structure of 2-(Quinoxalin-6-yl)acetic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-(Quinoxalin-6-yl)acetic acid is available in chemical structure page of 2-(Quinoxalin-6-yl)acetic 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 2-(Quinoxalin-6-yl)acetic acid
The molecular weight of 2-(Quinoxalin-6-yl)acetic acid is available in molecular weight page of 2-(Quinoxalin-6-yl)acetic 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 2-(Quinoxalin-6-yl)acetic acid
The chemical formula of 2-(Quinoxalin-6-yl)acetic acid is given in chemical formula page of 2-(Quinoxalin-6-yl)acetic 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 2-(Quinoxalin-6-yl)acetic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-(Quinoxalin-6-yl)acetic acid is:
InChI=1S/C10H8N2O2/c13-10(14)6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6H2,(H,13,14)
It can provide a standard way to encode the molecular information of 2-(Quinoxalin-6-yl)acetic 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 2-(Quinoxalin-6-yl)acetic acid is:
InChIKey=NRRFVLPMUSJDJY-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-(Quinoxalin-6-yl)acetic acid, but it needs to be linked to the full InChI to get back to the original structure of the 2-(Quinoxalin-6-yl)acetic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-(Quinoxalin-6-yl)acetic acid
The 2-(Quinoxalin-6-yl)acetic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-(Quinoxalin-6-yl)acetic acid including the registry numbers are listed below, if available:
- J-506602
- C-2089
- Y5443
- 4CH-002321
- MFCD09880609
- 6-(Carboxymethyl)quinoxaline
- quinoxalin-6-yl-acetic acid
- 6-Quinoxalineacetic acid
- quinoxalin-6-ylacetic acid
- (Quinoxalin-6-yl)acetic acid
- Quinoxaline-6-acetic acid
- 473932-16-0
2-(Quinoxalin-6-yl)acetic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-(Quinoxalin-6-yl)acetic acid formula? |
|---|
| C10H8N2O2 |
| How many atoms and what elements are included in the 2-(Quinoxalin-6-yl)acetic acid molecule? |
| 22 atom(s) - 8 Hydrogen atom(s), 10 Carbon atom(s), 2 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-(Quinoxalin-6-yl)acetic acid structure? |
| 23 bond(s) - 15 non-H bond(s), 12 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 11 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 carboxylic acid(s) (aliphatic), and 1 hydroxyl group(s) |
| What’s the 2-(Quinoxalin-6-yl)acetic acid’s molar mass? |
| 188.18272 g/mol |
| What’s the SMILES structure of 2-(Quinoxalin-6-yl)acetic acid? |
| OC(=O)Cc2ccc1nccnc1c2 |
| What’s the InChI code of 2-(Quinoxalin-6-yl)acetic acid? |
| InChI=1S/C10H8N2O2/c13-10(14)6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6H2,(H,13,14) |
| What’s the InChIKey format of 2-(Quinoxalin-6-yl)acetic acid? |
| NRRFVLPMUSJDJY-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).