Structure & Deep Data of Mandelonitrile (C8H7NO)
Identification of Mandelonitrile Chemical Compound
Chemical Formula | C8H7NO |
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Molecular Weight | 133.14728 g/mol |
IUPAC Name | 2-hydroxy-2-phenylacetonitrile |
SMILES String | OC(C#N)c1ccccc1 |
InChI | InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H |
InChIKey | NNICRUQPODTGRU-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 Mandelonitrile molecule contains a total of 17 bond(s). There are 10 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 triple bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 nitrile(s) (aliphatic), 1 hydroxyl group(s), and 1 secondary alcohol(s). Images of the chemical structure of Mandelonitrile are given below:
The 2D chemical structure image of Mandelonitrile is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Mandelonitrile 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 Mandelonitrile 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 Mandelonitrile. 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 Mandelonitrile is provided here.
The Mandelonitrile 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 Mandelonitrile 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 Mandelonitrile 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 Mandelonitrile Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Mandelonitrile
The SMILES string of Mandelonitrile is OC(C#N)c1ccccc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Mandelonitrile.
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Structure Data File (SDF/MOL File) of Mandelonitrile
The structure data file (SDF/MOL File) of Mandelonitrile is available for download in the SDF page of Mandelonitrile, which provides the information about the atoms, bonds, connectivity and coordinates of Mandelonitrile. The Mandelonitrile structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Mandelonitrile
The molecular formula of Mandelonitrile is available in chemical formula page of Mandelonitrile, 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 Mandelonitrile
The molecular weight of Mandelonitrile is available in molecular weight page of Mandelonitrile, 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 Mandelonitrile
The Mandelonitrile compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Mandelonitrile including the various registry numbers, if available:
- I14-62525
- C-33862
- mandelonitrile,( inverted exclamation markA)-
- M0566
- CAS-532-28-5
- BBV-21712234
- 8049AF
- Hydroxyphenylacetonitrile (Related)
- 2-hydroxyl-2-phenylacetonitrile
- 2-hydroxy-2-phenylethanenitrile
- Mandelonitrile, technical grade
- .alpha.-Cyanobenzyl alcohol
- hydroxyl(phenyl)acetonitrile
- (.+/-.)-Mandelonitrile
- 613-88-7
- MFCD00004487
- Benzeneacetonitrile, alpha-hydroxy-
- .alpha.-Hydroxybenzeneacetonitrile
- 2-hydroxy-2-phenyl-acetonitrile
- alpha-Hydroxyphenylacetonitrile
- (+-)-alpha-Hydroxybenzeneacetonitrile
- DL-MANDELONITRILE
- Nitril kyseliny mandlove [Czech]
- Benzaldehydkyanhydrin [Czech]
- Mandelonitrile, (+-)-
- Benzaldehyde, cyanohydrin
- Benzeneacetonitrile, .alpha.-hydroxy-
- ALPHA-HYDROXYBENZENEACETONITRILE
- Nitril kyseliny mandlove
- Acetonitrile, hydroxyphenyl-
- Benzaldehydkyanhydrin
- Glycolonitrile, phenyl-
- hydroxy(phenyl)acetonitrile
- Mandelic acid nitrile
- 532-28-5
- Benzaldehyde cyanohydrin
- Phenylglycolonitrile
- Amygdalonitrile
- Mandelonitrile
Mandelonitrile Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Mandelonitrile? |
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C8H7NO |
How many atoms and what are the elements included the Mandelonitrile molecule? |
17 atom(s) - 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the Mandelonitrile structure? |
17 bond(s) - 10 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 triple bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 nitrile(s) (aliphatic), 1 hydroxyl group(s), and 1 secondary alcohol(s) |
What’s the Mandelonitrile’s molecular weight? |
133.14728 g/mol |
What’s the SMILES code of Mandelonitrile? |
OC(C#N)c1ccccc1 |
What’s the InChI string of Mandelonitrile? |
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H |
What’s the InChIKey code of Mandelonitrile? |
NNICRUQPODTGRU-UHFFFAOYSA-N |
1069
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).