Structure & Deep Data of 3-AZETIDINYL NICOTINATE (C9H10N2O2)
Identification of 3-AZETIDINYL NICOTINATE Chemical Compound
| Chemical Formula | C9H10N2O2 |
|---|---|
| Molecular Weight | 178.1879 g/mol |
| IUPAC Name | azetidin-3-yl pyridine-3-carboxylate |
| SMILES String | O=C(OC1CNC1)c2cccnc2 |
| InChI | InChI=1S/C9H10N2O2/c12-9(13-8-5-11-6-8)7-2-1-3-10-4-7/h1-4,8,11H,5-6H2 |
| InChIKey | IWVNWZMZZFXPEI-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 3-AZETIDINYL NICOTINATE molecule contains a total of 24 bond(s). There are 14 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 four-membered ring(s), 1 six-membered ring(s), 1 ester(s) (aromatic), 1 secondary amine(s) (aliphatic), 1 Azetidine(s), and 1 Pyridine(s). Images of the chemical structure of 3-AZETIDINYL NICOTINATE are given below:
The 2D chemical structure image of 3-AZETIDINYL NICOTINATE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3-AZETIDINYL NICOTINATE 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 3-AZETIDINYL NICOTINATE 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 3-AZETIDINYL NICOTINATE. 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 3-AZETIDINYL NICOTINATE is provided here.
The 3-AZETIDINYL NICOTINATE 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 3-AZETIDINYL NICOTINATE 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 3-AZETIDINYL NICOTINATE 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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- Name: ethanol
- 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-AZETIDINYL NICOTINATE Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3-AZETIDINYL NICOTINATE
The SMILES string of 3-AZETIDINYL NICOTINATE is O=C(OC1CNC1)c2cccnc2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3-AZETIDINYL NICOTINATE.
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Structure Data File (SDF/MOL File) of 3-AZETIDINYL NICOTINATE
The structure data file (SDF/MOL File) of 3-AZETIDINYL NICOTINATE is available for download in the SDF page of 3-AZETIDINYL NICOTINATE, which provides the information about the atoms, bonds, connectivity and coordinates of 3-AZETIDINYL NICOTINATE. The 3-AZETIDINYL NICOTINATE structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3-AZETIDINYL NICOTINATE
The molecular formula of 3-AZETIDINYL NICOTINATE is available in chemical formula page of 3-AZETIDINYL NICOTINATE, 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 3-AZETIDINYL NICOTINATE
The molecular weight of 3-AZETIDINYL NICOTINATE is available in molecular weight page of 3-AZETIDINYL NICOTINATE, 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 3-AZETIDINYL NICOTINATE
The 3-AZETIDINYL NICOTINATE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 3-AZETIDINYL NICOTINATE including the various registry numbers, if available:
- 1946AD
- Azetidin-3-yl nicotinate
- 1220021-28-2
- 3-AZETIDINYL NICOTINATE
3-AZETIDINYL NICOTINATE Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 3-AZETIDINYL NICOTINATE? |
|---|
| C9H10N2O2 |
| How many atoms and what are the elements included the 3-AZETIDINYL NICOTINATE molecule? |
| 23 atom(s) - 10 Hydrogen atom(s), 9 Carbon atom(s), 2 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the 3-AZETIDINYL NICOTINATE structure? |
| 24 bond(s) - 14 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 four-membered ring(s), 1 six-membered ring(s), 1 ester(s) (aromatic), 1 secondary amine(s) (aliphatic), 1 Azetidine(s), and 1 Pyridine(s) |
| What’s the 3-AZETIDINYL NICOTINATE’s molecular weight? |
| 178.1879 g/mol |
| What’s the SMILES code of 3-AZETIDINYL NICOTINATE? |
| O=C(OC1CNC1)c2cccnc2 |
| What’s the InChI string of 3-AZETIDINYL NICOTINATE? |
| InChI=1S/C9H10N2O2/c12-9(13-8-5-11-6-8)7-2-1-3-10-4-7/h1-4,8,11H,5-6H2 |
| What’s the InChIKey code of 3-AZETIDINYL NICOTINATE? |
| IWVNWZMZZFXPEI-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).