SDF/Mol File of 2,3,5,6-TETRAMETHYL-4-NITROANILINE (C10H14N2O2)
Identification of 2,3,5,6-TETRAMETHYL-4-NITROANILINE Chemical Compound
| Chemical Formula | C10H14N2O2 |
|---|---|
| Molecular Weight | 194.23036 g/mol |
| IUPAC Name | 2,3,5,6-tetramethyl-4-nitroaniline |
| SMILES String | Cc1c(C)c([N+]([O-])=O)c(C)c(C)c1N |
| InChI | InChI=1S/C10H14N2O2/c1-5-7(3)10(12(13)14)8(4)6(2)9(5)11/h11H2,1-4H3 |
| InChIKey | HALLPDRKHGFBAB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2,3,5,6-TETRAMETHYL-4-NITROANILINE 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 2,3,5,6-TETRAMETHYL-4-NITROANILINE 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 2,3,5,6-TETRAMETHYL-4-NITROANILINE Molecule
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Chemical structure of 2,3,5,6-TETRAMETHYL-4-NITROANILINE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2,3,5,6-TETRAMETHYL-4-NITROANILINE is available in chemical structure page of 2,3,5,6-TETRAMETHYL-4-NITROANILINE, 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 2,3,5,6-TETRAMETHYL-4-NITROANILINE
The molecular weight of 2,3,5,6-TETRAMETHYL-4-NITROANILINE is available in molecular weight page of 2,3,5,6-TETRAMETHYL-4-NITROANILINE, 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 2,3,5,6-TETRAMETHYL-4-NITROANILINE
The chemical formula of 2,3,5,6-TETRAMETHYL-4-NITROANILINE is given in chemical formula page of 2,3,5,6-TETRAMETHYL-4-NITROANILINE, 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 2,3,5,6-TETRAMETHYL-4-NITROANILINE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2,3,5,6-TETRAMETHYL-4-NITROANILINE is:
InChI=1S/C10H14N2O2/c1-5-7(3)10(12(13)14)8(4)6(2)9(5)11/h11H2,1-4H3
It can provide a standard way to encode the molecular information of 2,3,5,6-TETRAMETHYL-4-NITROANILINE 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 2,3,5,6-TETRAMETHYL-4-NITROANILINE is:
InChIKey=HALLPDRKHGFBAB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2,3,5,6-TETRAMETHYL-4-NITROANILINE, but it needs to be linked to the full InChI to get back to the original structure of the 2,3,5,6-TETRAMETHYL-4-NITROANILINE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2,3,5,6-TETRAMETHYL-4-NITROANILINE
The 2,3,5,6-TETRAMETHYL-4-NITROANILINE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2,3,5,6-TETRAMETHYL-4-NITROANILINE including the registry numbers are listed below, if available:
- BENZENAMINE,2,3,5,6-TETRAMETHYL-4-NITRO-
- Benzenamine, 2,3,5,6-tetramethyl-4-nitro-
- 2,3,5,6-tetramethyl-4-nitrophenylamine
- AE-562/43286993
- 2,3,5,6-TETRAMETHYL-4-NITROBENZENAMINE
- 13171-61-4
2,3,5,6-TETRAMETHYL-4-NITROANILINE Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2,3,5,6-TETRAMETHYL-4-NITROANILINE formula? |
|---|
| C10H14N2O2 |
| How many atoms and what elements are included in the 2,3,5,6-TETRAMETHYL-4-NITROANILINE molecule? |
| 28 atom(s) - 14 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 2,3,5,6-TETRAMETHYL-4-NITROANILINE structure? |
| 28 bond(s) - 14 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 primary amine(s) (aromatic), and 1 nitro group(s) (aromatic) |
| What’s the 2,3,5,6-TETRAMETHYL-4-NITROANILINE’s molar mass? |
| 194.23036 g/mol |
| What’s the SMILES structure of 2,3,5,6-TETRAMETHYL-4-NITROANILINE? |
| Cc1c(C)c([N+]([O-])=O)c(C)c(C)c1N |
| What’s the InChI code of 2,3,5,6-TETRAMETHYL-4-NITROANILINE? |
| InChI=1S/C10H14N2O2/c1-5-7(3)10(12(13)14)8(4)6(2)9(5)11/h11H2,1-4H3 |
| What’s the InChIKey format of 2,3,5,6-TETRAMETHYL-4-NITROANILINE? |
| HALLPDRKHGFBAB-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).