Structure & Deep Data of Methyl 3-acetamido-2-hydroxybenzoate (C10H11NO4)
Identification of Methyl 3-acetamido-2-hydroxybenzoate Chemical Compound
| Chemical Formula | C10H11NO4 |
|---|---|
| Molecular Weight | 209.19864 g/mol |
| IUPAC Name | methyl 3-acetamido-2-hydroxybenzoate |
| SMILES String | COC(=O)c1cccc(NC(C)=O)c1O |
| InChI | InChI=1S/C10H11NO4/c1-6(12)11-8-5-3-4-7(9(8)13)10(14)15-2/h3-5,13H,1-2H3,(H,11,12) |
| InChIKey | FQERLORSROTTGU-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 Methyl 3-acetamido-2-hydroxybenzoate molecule contains a total of 26 bond(s). There are 15 non-H bond(s), 8 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aromatic), 1 secondary amide(s) (aliphatic), and 1 aromatic hydroxyl(s). Images of the chemical structure of Methyl 3-acetamido-2-hydroxybenzoate are given below:
The 2D chemical structure image of Methyl 3-acetamido-2-hydroxybenzoate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Methyl 3-acetamido-2-hydroxybenzoate 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 Methyl 3-acetamido-2-hydroxybenzoate 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 Methyl 3-acetamido-2-hydroxybenzoate. 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 Methyl 3-acetamido-2-hydroxybenzoate is provided here.
The Methyl 3-acetamido-2-hydroxybenzoate 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 Methyl 3-acetamido-2-hydroxybenzoate 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 Methyl 3-acetamido-2-hydroxybenzoate 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Methyl 3-acetamido-2-hydroxybenzoate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Methyl 3-acetamido-2-hydroxybenzoate
The SMILES string of Methyl 3-acetamido-2-hydroxybenzoate is COC(=O)c1cccc(NC(C)=O)c1O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Methyl 3-acetamido-2-hydroxybenzoate.
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Structure Data File (SDF/MOL File) of Methyl 3-acetamido-2-hydroxybenzoate
The structure data file (SDF/MOL File) of Methyl 3-acetamido-2-hydroxybenzoate is available for download in the SDF page of Methyl 3-acetamido-2-hydroxybenzoate, which provides the information about the atoms, bonds, connectivity and coordinates of Methyl 3-acetamido-2-hydroxybenzoate. The Methyl 3-acetamido-2-hydroxybenzoate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Methyl 3-acetamido-2-hydroxybenzoate
The molecular formula of Methyl 3-acetamido-2-hydroxybenzoate is available in chemical formula page of Methyl 3-acetamido-2-hydroxybenzoate, 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 Methyl 3-acetamido-2-hydroxybenzoate
The molecular weight of Methyl 3-acetamido-2-hydroxybenzoate is available in molecular weight page of Methyl 3-acetamido-2-hydroxybenzoate, 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 Methyl 3-acetamido-2-hydroxybenzoate
The Methyl 3-acetamido-2-hydroxybenzoate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Methyl 3-acetamido-2-hydroxybenzoate including the various registry numbers, if available:
- BENZOIC ACID 3-(ACETYLAMINO)-2-HYDROXY-,METHYL ESTER
- 184151-07-3
Methyl 3-acetamido-2-hydroxybenzoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Methyl 3-acetamido-2-hydroxybenzoate? |
|---|
| C10H11NO4 |
| How many atoms and what are the elements included the Methyl 3-acetamido-2-hydroxybenzoate molecule? |
| 26 atom(s) - 11 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the Methyl 3-acetamido-2-hydroxybenzoate structure? |
| 26 bond(s) - 15 non-H bond(s), 8 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aromatic), 1 secondary amide(s) (aliphatic), and 1 aromatic hydroxyl(s) |
| What’s the Methyl 3-acetamido-2-hydroxybenzoate’s molecular weight? |
| 209.19864 g/mol |
| What’s the SMILES code of Methyl 3-acetamido-2-hydroxybenzoate? |
| COC(=O)c1cccc(NC(C)=O)c1O |
| What’s the InChI string of Methyl 3-acetamido-2-hydroxybenzoate? |
| InChI=1S/C10H11NO4/c1-6(12)11-8-5-3-4-7(9(8)13)10(14)15-2/h3-5,13H,1-2H3,(H,11,12) |
| What’s the InChIKey code of Methyl 3-acetamido-2-hydroxybenzoate? |
| FQERLORSROTTGU-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).