SDF/Mol File of 3-Nitrobenzophenone (C13H9NO3)
Identification of 3-Nitrobenzophenone Chemical Compound
| Chemical Formula | C13H9NO3 |
|---|---|
| Molecular Weight | 227.21546 g/mol |
| IUPAC Name | (3-nitrophenyl)(phenyl)methanone |
| SMILES String | [O-][N+](=O)c1cccc(c1)C(=O)c2ccccc2 |
| InChI | InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H |
| InChIKey | MFYLRNKOXORIPK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-Nitrobenzophenone 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 3-Nitrobenzophenone 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
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- CAS #: 64-17-5
- Formula: C2H5OH
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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 3-Nitrobenzophenone Molecule
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Chemical structure of 3-Nitrobenzophenone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-Nitrobenzophenone is available in chemical structure page of 3-Nitrobenzophenone, 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 3-Nitrobenzophenone
The molecular weight of 3-Nitrobenzophenone is available in molecular weight page of 3-Nitrobenzophenone, 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 3-Nitrobenzophenone
The chemical formula of 3-Nitrobenzophenone is given in chemical formula page of 3-Nitrobenzophenone, 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 3-Nitrobenzophenone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-Nitrobenzophenone is:
InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H
It can provide a standard way to encode the molecular information of 3-Nitrobenzophenone 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 3-Nitrobenzophenone is:
InChIKey=MFYLRNKOXORIPK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-Nitrobenzophenone, but it needs to be linked to the full InChI to get back to the original structure of the 3-Nitrobenzophenone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-Nitrobenzophenone
The 3-Nitrobenzophenone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-Nitrobenzophenone including the registry numbers are listed below, if available:
- T6653457
- C-30966
- IMED827836207
- AR-1J6796
- I01-12546
- W-206761
- SR-01000635797-1
- Z-0475
- EN300-56955
- Y8334
- (3-Nitrophenyl)phenyl-methanone, 97+%
- Methanone, (3-nitrophenyl)(phenyl)-
- MFCD00007257
- CCG-46074
- (3-Nitrophenyl)(phenyl)methanone #
- HMS546D18
- (3-nitrophenyl)-phenylmethanone
- 3-Nitrobenzophenone, 97%
- 3-Benzoylnitrobenzene
- 3-nitrophenyl phenyl ketone
- Methanone,(3-nitrophenyl)phenyl-
- m-Nitrobenzophenone
- 2243-80-3
- 3-Nitrobenzophenone
3-Nitrobenzophenone Identification Summary Frequently Asked Questions (FAQs)
| What’s the 3-Nitrobenzophenone formula? |
|---|
| C13H9NO3 |
| How many atoms and what elements are included in the 3-Nitrobenzophenone molecule? |
| 26 atom(s) - 9 Hydrogen atom(s), 13 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 3-Nitrobenzophenone structure? |
| 27 bond(s) - 18 non-H bond(s), 15 multiple bond(s), 3 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 ketone(s) (aromatic), and 1 nitro group(s) (aromatic) |
| What’s the 3-Nitrobenzophenone’s molar mass? |
| 227.21546 g/mol |
| What’s the SMILES structure of 3-Nitrobenzophenone? |
| [O-][N+](=O)c1cccc(c1)C(=O)c2ccccc2 |
| What’s the InChI code of 3-Nitrobenzophenone? |
| InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H |
| What’s the InChIKey format of 3-Nitrobenzophenone? |
| MFYLRNKOXORIPK-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).