Structure & Deep Data of Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate (C12H12N2O3)
Identification of Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate Chemical Compound
Chemical Formula | C12H12N2O3 |
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Molecular Weight | 232.23528 g/mol |
IUPAC Name | ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate |
SMILES String | CCOC(=O)Cc1n[nH]c(=O)c2ccccc12 |
InChI | InChI=1S/C12H12N2O3/c1-2-17-11(15)7-10-8-5-3-4-6-9(8)12(16)14-13-10/h3-6H,2,7H2,1H3,(H,14,16) |
InChIKey | XBIOFKSFKYRIIX-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 ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate molecule contains a total of 30 bond(s). There are 18 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 ester(s) (aliphatic), and 1 hydrazone(s). Images of the chemical structure of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate are given below:
The 2D chemical structure image of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate 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 ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate 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 ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate is provided here.
The ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate 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 ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate 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 ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate 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 Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
The SMILES string of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate is CCOC(=O)Cc1n[nH]c(=O)c2ccccc12, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate.
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Structure Data File (SDF/MOL File) of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
The structure data file (SDF/MOL File) of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate is available for download in the SDF page of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate, which provides the information about the atoms, bonds, connectivity and coordinates of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate. The ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
The molecular formula of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate is available in chemical formula page of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate, 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 ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
The molecular weight of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate is available in molecular weight page of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate, 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 ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
The ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate including the various registry numbers, if available:
- (4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid ethyl ester
- 4-Oxo-3,4-dihydro-1-phthalazineacetic acid ethyl ester
- I14-30684
- ethyl 2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetate
- ethyl 1,2-dihydro-1-oxophthalazin-4-ylacetate
- ethyl 3,4-dihydro-4-oxo-1-phthalazineacetate
- R1510
- ethyl-4-oxo-3H-phthalazin-1-ylacetate
- ethyl 4-oxo-3H-phthalazin-1-ylacetate
- MFCD00024142
- 8564AD
- ZX-AN011453
- HMS3359I05
- HMS2638M08
- HMS555C20
- 1-Phthalazineaceticacid, 3,4-dihydro-4-oxo-, ethyl ester
- ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
- 1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-, ethyl ester
- ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
- 25947-13-1
Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate? |
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C12H12N2O3 |
How many atoms and what are the elements included the ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate molecule? |
29 atom(s) - 12 Hydrogen atom(s), 12 Carbon atom(s), 2 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate structure? |
30 bond(s) - 18 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 ester(s) (aliphatic), and 1 hydrazone(s) |
What’s the ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate’s molecular weight? |
232.23528 g/mol |
What’s the SMILES code of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate? |
CCOC(=O)Cc1n[nH]c(=O)c2ccccc12 |
What’s the InChI string of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate? |
InChI=1S/C12H12N2O3/c1-2-17-11(15)7-10-8-5-3-4-6-9(8)12(16)14-13-10/h3-6H,2,7H2,1H3,(H,14,16) |
What’s the InChIKey code of ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate? |
XBIOFKSFKYRIIX-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).