Structure & Deep Data of 1-Bromo-3-nitrobenzene (C6H4BrNO2)
Identification of 1-Bromo-3-nitrobenzene Chemical Compound
Chemical Formula | C6H4BrNO2 |
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Molecular Weight | 202.00546 g/mol |
IUPAC Name | 1-bromo-3-nitrobenzene |
SMILES String | [O-][N+](=O)c1cccc(Br)c1 |
InChI | InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H |
InChIKey | FWIROFMBWVMWLB-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 1-Bromo-3-nitrobenzene molecule contains a total of 14 bond(s). There are 10 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), and 1 nitro group(s) (aromatic). Images of the chemical structure of 1-Bromo-3-nitrobenzene are given below:
The 2D chemical structure image of 1-Bromo-3-nitrobenzene is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 1-Bromo-3-nitrobenzene are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 1-Bromo-3-nitrobenzene is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 1-Bromo-3-nitrobenzene. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 1-Bromo-3-nitrobenzene is provided here.
The 1-Bromo-3-nitrobenzene molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 1-Bromo-3-nitrobenzene molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 1-Bromo-3-nitrobenzene can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1-Bromo-3-nitrobenzene Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 1-Bromo-3-nitrobenzene
The SMILES string of 1-Bromo-3-nitrobenzene is [O-][N+](=O)c1cccc(Br)c1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 1-Bromo-3-nitrobenzene.
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Structure Data File (SDF/MOL File) of 1-Bromo-3-nitrobenzene
The structure data file (SDF/MOL File) of 1-Bromo-3-nitrobenzene is available for download in the SDF page of 1-Bromo-3-nitrobenzene, which provides the information about the atoms, bonds, connectivity and coordinates of 1-Bromo-3-nitrobenzene. The 1-Bromo-3-nitrobenzene structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 1-Bromo-3-nitrobenzene
The molecular formula of 1-Bromo-3-nitrobenzene is available in chemical formula page of 1-Bromo-3-nitrobenzene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 1-Bromo-3-nitrobenzene
The molecular weight of 1-Bromo-3-nitrobenzene is available in molecular weight page of 1-Bromo-3-nitrobenzene, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 1-Bromo-3-nitrobenzene
The 1-Bromo-3-nitrobenzene compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 1-Bromo-3-nitrobenzene including the various registry numbers, if available:
- C-09684
- EN300-21080
- BBV-60752331
- m-Nitrobromobenzene;1-bromo-3-nitro-benzen;1-Nitro-3-brombenzen;1-Nitro-3-bromobenzene;3-Bromo-1-nitrobenzene
- m-Nitrobromobenzene, liquid or solid [UN2732] [Keep away from food]
- m-Nitrobromobenzene, liquid or solid [UN2732] [Keep away from food]
- W-105381
- I01-0562
- AB01333606-02
- B-8220
- A24686
- B0623
- 1-Bromo-3-nitrobenzene (unstable at 56 C)
- RTC-062816
- 1-Bromo-3-nitrobenzene, 97% 5g
- MFCD00024298
- ANW-32986
- m-Nitrobromobenzene, liquid or solid
- OTAVA-BB 1362062
- 1-Bromo-3-nitrobenzene, 97%
- PARAGOS 530459
- 1-bromo-3-nitro benzene
- 4-Bromo-2-nitrobenzene
- 1-Nitro-3-bromobenzene
- 1-Bromo 3-nitrobenzene
- 3-nitro-1-bromobenzene
- 3-bromo-nitrobenzene
- 1-Bromo-3-nitrobenzene (unstable at 56 C) [Forbidden]
- 61878-56-6
- BROMONITROBENZENE-3
- 3-bromo-1-nitrobenzene
- 1-bromo-3-nitro-benzene
- m-Nitrobromobenzene
- 3-Nitrobromobenzene
- Benzene, 1-bromo-3-nitro-
- M-BROMONITROBENZENE
- 585-79-5
- 3-Bromonitrobenzene
1-Bromo-3-nitrobenzene Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 1-Bromo-3-nitrobenzene? |
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C6H4BrNO2 |
How many atoms and what are the elements included the 1-Bromo-3-nitrobenzene molecule? |
14 atom(s) - 4 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Bromine atom(s) |
How many chemical bonds and what kind of bonds are included the 1-Bromo-3-nitrobenzene structure? |
14 bond(s) - 10 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), and 1 nitro group(s) (aromatic) |
What’s the 1-Bromo-3-nitrobenzene’s molecular weight? |
202.00546 g/mol |
What’s the SMILES code of 1-Bromo-3-nitrobenzene? |
[O-][N+](=O)c1cccc(Br)c1 |
What’s the InChI string of 1-Bromo-3-nitrobenzene? |
InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H |
What’s the InChIKey code of 1-Bromo-3-nitrobenzene? |
FWIROFMBWVMWLB-UHFFFAOYSA-N |
919
The contents of this page can freely be shared if cited as follows:
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).