Structure & Deep Data of 1-Methylpropyl cyanoacetate (C7H11NO2)
Identification of 1-Methylpropyl cyanoacetate Chemical Compound
Chemical Formula | C7H11NO2 |
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Molecular Weight | 141.16774 g/mol |
IUPAC Name | butan-2-yl 2-cyanoacetate |
SMILES String | CCC(C)OC(=O)CC#N |
InChI | InChI=1S/C7H11NO2/c1-3-6(2)10-7(9)4-5-8/h6H,3-4H2,1-2H3 |
InChIKey | IIVQCYBAMCISPI-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-Methylpropyl cyanoacetate molecule contains a total of 20 bond(s). There are 9 non-H bond(s), 2 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 1 triple bond(s), 1 ester(s) (aliphatic), and 1 nitrile(s) (aliphatic). Images of the chemical structure of 1-Methylpropyl cyanoacetate are given below:
The 2D chemical structure image of 1-Methylpropyl cyanoacetate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 1-Methylpropyl cyanoacetate 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-Methylpropyl cyanoacetate 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-Methylpropyl cyanoacetate. 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 1-Methylpropyl cyanoacetate is provided here.
The 1-Methylpropyl cyanoacetate 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-Methylpropyl cyanoacetate 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-Methylpropyl cyanoacetate 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 1-Methylpropyl cyanoacetate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 1-Methylpropyl cyanoacetate
The SMILES string of 1-Methylpropyl cyanoacetate is CCC(C)OC(=O)CC#N, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 1-Methylpropyl cyanoacetate.
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Structure Data File (SDF/MOL File) of 1-Methylpropyl cyanoacetate
The structure data file (SDF/MOL File) of 1-Methylpropyl cyanoacetate is available for download in the SDF page of 1-Methylpropyl cyanoacetate, which provides the information about the atoms, bonds, connectivity and coordinates of 1-Methylpropyl cyanoacetate. The 1-Methylpropyl cyanoacetate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 1-Methylpropyl cyanoacetate
The molecular formula of 1-Methylpropyl cyanoacetate is available in chemical formula page of 1-Methylpropyl cyanoacetate, 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-Methylpropyl cyanoacetate
The molecular weight of 1-Methylpropyl cyanoacetate is available in molecular weight page of 1-Methylpropyl cyanoacetate, 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-Methylpropyl cyanoacetate
The 1-Methylpropyl cyanoacetate 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-Methylpropyl cyanoacetate including the various registry numbers, if available:
- Acetic acid, 2-cyano-,1-methylpropyl ester
- Acetic acid, cyano-, 1-methylpropyl ester
- AR-1L4074
- SEC-BUTYL 2-CYANOACETATE
- Cyanoacetic acid sec-butyl ester
- 14447-16-6
- sec-butyl cyanoacetate
- 1-Methylpropyl cyanoacetate
1-Methylpropyl cyanoacetate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 1-Methylpropyl cyanoacetate? |
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C7H11NO2 |
How many atoms and what are the elements included the 1-Methylpropyl cyanoacetate molecule? |
21 atom(s) - 11 Hydrogen atom(s), 7 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 1-Methylpropyl cyanoacetate structure? |
20 bond(s) - 9 non-H bond(s), 2 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 1 triple bond(s), 1 ester(s) (aliphatic), and 1 nitrile(s) (aliphatic) |
What’s the 1-Methylpropyl cyanoacetate’s molecular weight? |
141.16774 g/mol |
What’s the SMILES code of 1-Methylpropyl cyanoacetate? |
CCC(C)OC(=O)CC#N |
What’s the InChI string of 1-Methylpropyl cyanoacetate? |
InChI=1S/C7H11NO2/c1-3-6(2)10-7(9)4-5-8/h6H,3-4H2,1-2H3 |
What’s the InChIKey code of 1-Methylpropyl cyanoacetate? |
IIVQCYBAMCISPI-UHFFFAOYSA-N |
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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).