SDF/Mol File of 1-NITRO-2-OCTANONE (C8H15NO3)
Identification of 1-NITRO-2-OCTANONE Chemical Compound
Chemical Formula | C8H15NO3 |
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Molecular Weight | 173.2096 g/mol |
IUPAC Name | 1-nitrooctan-2-one |
SMILES String | CCCCCCC(=O)C[N+]([O-])=O |
InChI | InChI=1S/C8H15NO3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3 |
InChIKey | CRGCBMPLEALRLX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-NITRO-2-OCTANONE 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 1-NITRO-2-OCTANONE 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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Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
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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 1-NITRO-2-OCTANONE Molecule
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Chemical structure of 1-NITRO-2-OCTANONE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-NITRO-2-OCTANONE is available in chemical structure page of 1-NITRO-2-OCTANONE, 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 1-NITRO-2-OCTANONE
The molecular weight of 1-NITRO-2-OCTANONE is available in molecular weight page of 1-NITRO-2-OCTANONE, 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 1-NITRO-2-OCTANONE
The chemical formula of 1-NITRO-2-OCTANONE is given in chemical formula page of 1-NITRO-2-OCTANONE, 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 1-NITRO-2-OCTANONE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-NITRO-2-OCTANONE is:
InChI=1S/C8H15NO3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3
It can provide a standard way to encode the molecular information of 1-NITRO-2-OCTANONE 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 1-NITRO-2-OCTANONE is:
InChIKey=CRGCBMPLEALRLX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-NITRO-2-OCTANONE, but it needs to be linked to the full InChI to get back to the original structure of the 1-NITRO-2-OCTANONE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-NITRO-2-OCTANONE
The 1-NITRO-2-OCTANONE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-NITRO-2-OCTANONE including the registry numbers are listed below, if available:
- 16067-01-9
- 2-Octanone, 1-nitro-
- 1-NITRO-2-OCTANONE
1-NITRO-2-OCTANONE Identification Summary Frequently Asked Questions (FAQs)
What’s the 1-NITRO-2-OCTANONE formula? |
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C8H15NO3 |
How many atoms and what elements are included in the 1-NITRO-2-OCTANONE molecule? |
27 atom(s) - 15 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 1-NITRO-2-OCTANONE structure? |
26 bond(s) - 11 non-H bond(s), 3 multiple bond(s), 7 rotatable bond(s), 3 double bond(s), 1 ketone(s) (aliphatic), and 1 nitro group(s) (aliphatic) |
What’s the 1-NITRO-2-OCTANONE’s molar mass? |
173.2096 g/mol |
What’s the SMILES structure of 1-NITRO-2-OCTANONE? |
CCCCCCC(=O)C[N+]([O-])=O |
What’s the InChI code of 1-NITRO-2-OCTANONE? |
InChI=1S/C8H15NO3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3 |
What’s the InChIKey format of 1-NITRO-2-OCTANONE? |
CRGCBMPLEALRLX-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).