SDF/Mol File of 2,6-dimethyl-4-nitroaniline (C8H10N2O2)
Identification of 2,6-dimethyl-4-nitroaniline Chemical Compound
Chemical Formula | C8H10N2O2 |
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Molecular Weight | 166.1772 g/mol |
IUPAC Name | 2,6-dimethyl-4-nitroaniline |
SMILES String | Cc1cc(cc(C)c1N)[N+]([O-])=O |
InChI | InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3 |
InChIKey | NSBSVUUVECHDDX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2,6-dimethyl-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 2,6-dimethyl-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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2,6-dimethyl-4-nitroaniline Molecule
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Chemical structure of 2,6-dimethyl-4-nitroaniline
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2,6-dimethyl-4-nitroaniline is available in chemical structure page of 2,6-dimethyl-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 2,6-dimethyl-4-nitroaniline
The molecular weight of 2,6-dimethyl-4-nitroaniline is available in molecular weight page of 2,6-dimethyl-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 2,6-dimethyl-4-nitroaniline
The chemical formula of 2,6-dimethyl-4-nitroaniline is given in chemical formula page of 2,6-dimethyl-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 2,6-dimethyl-4-nitroaniline
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2,6-dimethyl-4-nitroaniline is:
InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3
It can provide a standard way to encode the molecular information of 2,6-dimethyl-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 2,6-dimethyl-4-nitroaniline is:
InChIKey=NSBSVUUVECHDDX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2,6-dimethyl-4-nitroaniline, but it needs to be linked to the full InChI to get back to the original structure of the 2,6-dimethyl-4-nitroaniline since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2,6-dimethyl-4-nitroaniline
The 2,6-dimethyl-4-nitroaniline compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2,6-dimethyl-4-nitroaniline including the registry numbers are listed below, if available:
- EN300-95928
- BBV-38276456
- Z1333876038
- AF-807/00322046
- 4CH-023804
- 2,6-DIMETHYL-4-NITROBENZENAMINE
- MFCD00211068
- ANW-58786
- 8680AA
- 2-6-DIMETHYL-4-NITROANILINE
- 2,6-Dimethyl-4-nitro phenylamine
- Benzenamine,6-dimethyl-4-nitro-
- 4-Nitro-2,6-xylidine
- 2,6-DIMETHYL-4-NITROANALINE
- 2,6-Dimethyl-4-nitro-phenylamine
- 2,6-Dimethyl-4-nitro-aniline
- Benzenamine, 2,6-dimethyl-4-nitro-
- 16947-63-0
2,6-dimethyl-4-nitroaniline Identification Summary Frequently Asked Questions (FAQs)
What’s the 2,6-dimethyl-4-nitroaniline formula? |
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C8H10N2O2 |
How many atoms and what elements are included in the 2,6-dimethyl-4-nitroaniline molecule? |
22 atom(s) - 10 Hydrogen atom(s), 8 Carbon atom(s), 2 Nitrogen atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 2,6-dimethyl-4-nitroaniline structure? |
22 bond(s) - 12 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 2,6-dimethyl-4-nitroaniline’s molar mass? |
166.1772 g/mol |
What’s the SMILES structure of 2,6-dimethyl-4-nitroaniline? |
Cc1cc(cc(C)c1N)[N+]([O-])=O |
What’s the InChI code of 2,6-dimethyl-4-nitroaniline? |
InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3 |
What’s the InChIKey format of 2,6-dimethyl-4-nitroaniline? |
NSBSVUUVECHDDX-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).