SDF/Mol File of Propyl 4-nitrobenzoate (C10H11NO4)
Identification of Propyl 4-nitrobenzoate Chemical Compound
| Chemical Formula | C10H11NO4 |
|---|---|
| Molecular Weight | 209.19864 g/mol |
| IUPAC Name | propyl 4-nitrobenzoate |
| SMILES String | CCCOC(=O)c1ccc(cc1)[N+]([O-])=O |
| InChI | InChI=1S/C10H11NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3 |
| InChIKey | KXUOYHZSTGGNCK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Propyl 4-nitrobenzoate 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 Propyl 4-nitrobenzoate 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 Propyl 4-nitrobenzoate Molecule
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Chemical structure of Propyl 4-nitrobenzoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Propyl 4-nitrobenzoate is available in chemical structure page of Propyl 4-nitrobenzoate, 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 Propyl 4-nitrobenzoate
The molecular weight of Propyl 4-nitrobenzoate is available in molecular weight page of Propyl 4-nitrobenzoate, 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 Propyl 4-nitrobenzoate
The chemical formula of Propyl 4-nitrobenzoate is given in chemical formula page of Propyl 4-nitrobenzoate, 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 Propyl 4-nitrobenzoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Propyl 4-nitrobenzoate is:
InChI=1S/C10H11NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
It can provide a standard way to encode the molecular information of Propyl 4-nitrobenzoate 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 Propyl 4-nitrobenzoate is:
InChIKey=KXUOYHZSTGGNCK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Propyl 4-nitrobenzoate, but it needs to be linked to the full InChI to get back to the original structure of the Propyl 4-nitrobenzoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Propyl 4-nitrobenzoate
The Propyl 4-nitrobenzoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Propyl 4-nitrobenzoate including the registry numbers are listed below, if available:
- AR-1H9242
- C-42546
- Benzoic acid, p-nitro-, propyl ester
- 4-Nitrobenzoic acid propyl ester
- PROPYL4-NITROBENZOATE
- Propyl p-nitrobenzoate
- p-Nitrobenzoic acid, n-propyl ester
- Benzoic acid, 4-nitro-, propyl ester
- 94-22-4
- n-Propyl p-nitrobenzoate
Propyl 4-nitrobenzoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the Propyl 4-nitrobenzoate formula? |
|---|
| C10H11NO4 |
| How many atoms and what elements are included in the Propyl 4-nitrobenzoate molecule? |
| 26 atom(s) - 11 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Propyl 4-nitrobenzoate structure? |
| 26 bond(s) - 15 non-H bond(s), 9 multiple bond(s), 5 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aromatic), and 1 nitro group(s) (aromatic) |
| What’s the Propyl 4-nitrobenzoate’s molar mass? |
| 209.19864 g/mol |
| What’s the SMILES structure of Propyl 4-nitrobenzoate? |
| CCCOC(=O)c1ccc(cc1)[N+]([O-])=O |
| What’s the InChI code of Propyl 4-nitrobenzoate? |
| InChI=1S/C10H11NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3 |
| What’s the InChIKey format of Propyl 4-nitrobenzoate? |
| KXUOYHZSTGGNCK-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).