Structure & Deep Data of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene (C10H13NO3)
Identification of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene Chemical Compound
Chemical Formula | C10H13NO3 |
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Molecular Weight | 195.21512 g/mol |
IUPAC Name | (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene |
SMILES String | CC2=CC=CC(OC1CC1)C2[N+]([O-])=O |
InChI | InChI=1S/C10H13NO3/c1-7-3-2-4-9(10(7)11(12)13)14-8-5-6-8/h2-4,8-10H,5-6H2,1H3/t9-,10-/m0/s1 |
InChIKey | DNBNDOYQLXWRFZ-UWVGGRQHSA-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 (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene molecule contains a total of 28 bond(s). There are 15 non-H bond(s), 4 multiple bond(s), 3 rotatable bond(s), 4 double bond(s), 1 three-membered ring(s), 1 six-membered ring(s), 1 nitro group(s) (aliphatic), and 1 ether(s) (aliphatic). Images of the chemical structure of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene are given below:
The 2D chemical structure image of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene 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 (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene 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 (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene is provided here.
The (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene 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 (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene 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 (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene 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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Additional Information for Identifying (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene
The SMILES string of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene is CC2=CC=CC(OC1CC1)C2[N+]([O-])=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene.
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Structure Data File (SDF/MOL File) of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene
The structure data file (SDF/MOL File) of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene is available for download in the SDF page of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene, which provides the information about the atoms, bonds, connectivity and coordinates of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene. The (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene
The molecular formula of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene is available in chemical formula page of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene, 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 (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene
The molecular weight of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene is available in molecular weight page of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene, 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 (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene
The (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene including the various registry numbers, if available:
None available.
(5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene? |
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C10H13NO3 |
How many atoms and what are the elements included the (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene molecule? |
27 atom(s) - 13 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene structure? |
28 bond(s) - 15 non-H bond(s), 4 multiple bond(s), 3 rotatable bond(s), 4 double bond(s), 1 three-membered ring(s), 1 six-membered ring(s), 1 nitro group(s) (aliphatic), and 1 ether(s) (aliphatic) |
What’s the (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene’s molecular weight? |
195.21512 g/mol |
What’s the SMILES code of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene? |
CC2=CC=CC(OC1CC1)C2[N+]([O-])=O |
What’s the InChI string of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene? |
InChI=1S/C10H13NO3/c1-7-3-2-4-9(10(7)11(12)13)14-8-5-6-8/h2-4,8-10H,5-6H2,1H3/t9-,10-/m0/s1 |
What’s the InChIKey code of (5S,6S)-5-cyclopropoxy-1-methyl-6-nitrocyclohexa-1,3-diene? |
DNBNDOYQLXWRFZ-UWVGGRQHSA-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).