Structure & Deep Data of Trans-4-Carbamoylcyclohexanecarboxylic acid (C8H13NO3)
Identification of Trans-4-Carbamoylcyclohexanecarboxylic acid Chemical Compound
Chemical Formula | C8H13NO3 |
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Molecular Weight | 171.19372 g/mol |
IUPAC Name | 4-carbamoylcyclohexane-1-carboxylic acid |
SMILES String | NC(=O)C1CCC(CC1)C(O)=O |
InChI | InChI=1S/C8H13NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12) |
InChIKey | ZATPPBWCNUNFLZ-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 trans-4-Carbamoylcyclohexanecarboxylic acid molecule contains a total of 25 bond(s). There are 12 non-H bond(s), 2 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 primary amide(s) (aliphatic), and 1 hydroxyl group(s). Images of the chemical structure of trans-4-Carbamoylcyclohexanecarboxylic acid are given below:
The 2D chemical structure image of trans-4-Carbamoylcyclohexanecarboxylic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of trans-4-Carbamoylcyclohexanecarboxylic acid 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 trans-4-Carbamoylcyclohexanecarboxylic acid 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 trans-4-Carbamoylcyclohexanecarboxylic acid. 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 trans-4-Carbamoylcyclohexanecarboxylic acid is provided here.
The trans-4-Carbamoylcyclohexanecarboxylic acid 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 trans-4-Carbamoylcyclohexanecarboxylic acid 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 trans-4-Carbamoylcyclohexanecarboxylic acid 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 Trans-4-Carbamoylcyclohexanecarboxylic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of trans-4-Carbamoylcyclohexanecarboxylic acid
The SMILES string of trans-4-Carbamoylcyclohexanecarboxylic acid is NC(=O)C1CCC(CC1)C(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 trans-4-Carbamoylcyclohexanecarboxylic acid.
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Structure Data File (SDF/MOL File) of trans-4-Carbamoylcyclohexanecarboxylic acid
The structure data file (SDF/MOL File) of trans-4-Carbamoylcyclohexanecarboxylic acid is available for download in the SDF page of trans-4-Carbamoylcyclohexanecarboxylic acid, which provides the information about the atoms, bonds, connectivity and coordinates of trans-4-Carbamoylcyclohexanecarboxylic acid. The trans-4-Carbamoylcyclohexanecarboxylic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of trans-4-Carbamoylcyclohexanecarboxylic acid
The molecular formula of trans-4-Carbamoylcyclohexanecarboxylic acid is available in chemical formula page of trans-4-Carbamoylcyclohexanecarboxylic acid, 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 trans-4-Carbamoylcyclohexanecarboxylic acid
The molecular weight of trans-4-Carbamoylcyclohexanecarboxylic acid is available in molecular weight page of trans-4-Carbamoylcyclohexanecarboxylic acid, 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 trans-4-Carbamoylcyclohexanecarboxylic acid
The trans-4-Carbamoylcyclohexanecarboxylic acid compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of trans-4-Carbamoylcyclohexanecarboxylic acid including the various registry numbers, if available:
- BBV-055009
- 4-Carbamoyl-cyclohexanecarboxylic acid
- 4-Carbamoylcyclohexanecarboxylic acid
- 55794-22-4
- Cyclohexanecarboxylic acid, 4-(aminocarbonyl)-, trans-
- EN300-35778
- 4-(aminocarbonyl)cyclohexanecarboxylic acid
- 21483-87-4
- trans-4-Carbamoylcyclohexanecarboxylic acid
Trans-4-Carbamoylcyclohexanecarboxylic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of trans-4-Carbamoylcyclohexanecarboxylic acid? |
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C8H13NO3 |
How many atoms and what are the elements included the trans-4-Carbamoylcyclohexanecarboxylic acid molecule? |
25 atom(s) - 13 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 included the trans-4-Carbamoylcyclohexanecarboxylic acid structure? |
25 bond(s) - 12 non-H bond(s), 2 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 primary amide(s) (aliphatic), and 1 hydroxyl group(s) |
What’s the trans-4-Carbamoylcyclohexanecarboxylic acid’s molecular weight? |
171.19372 g/mol |
What’s the SMILES code of trans-4-Carbamoylcyclohexanecarboxylic acid? |
NC(=O)C1CCC(CC1)C(O)=O |
What’s the InChI string of trans-4-Carbamoylcyclohexanecarboxylic acid? |
InChI=1S/C8H13NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12) |
What’s the InChIKey code of trans-4-Carbamoylcyclohexanecarboxylic acid? |
ZATPPBWCNUNFLZ-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).