Formula of Ethyl isonicotinimidate (C8H10N2O)
Identification of Ethyl isonicotinimidate Chemical Compound
Chemical Formula | C8H10N2O |
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Molecular Weight | 150.1778 g/mol |
IUPAC Name | ethyl pyridine-4-carboximidate |
SMILES String | CCOC(=N)c1ccncc1 |
InChI | InChI=1S/C8H10N2O/c1-2-11-8(9)7-3-5-10-6-4-7/h3-6,9H,2H2,1H3/b9-8- |
InChIKey | VMLBGAUWXMOYSQ-HJWRWDBZSA-N |
Chemical Formula Description
The Ethyl isonicotinimidate molecule contains a total of 21 atom(s). There are 10 Hydrogen atom(s), 8 Carbon atom(s), 2 Nitrogen atom(s), and 1 Oxygen atom(s). A chemical formula of Ethyl isonicotinimidate can therefore be written as:
C8H10N2O
The chemical formula of Ethyl isonicotinimidate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Ethyl isonicotinimidate Molecule
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Structure Data File (SDF/MOL File) of Ethyl isonicotinimidate
The structure data file (SDF/MOL File) of Ethyl isonicotinimidate is available for download in the SDF page of Ethyl isonicotinimidate providing the information about the atoms, bonds, connectivity and coordinates of Ethyl isonicotinimidate, which is not completely available in the chemical formula representation. The Ethyl isonicotinimidate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Ethyl isonicotinimidate
The chemical structure image of Ethyl isonicotinimidate is available in chemical structure page of Ethyl isonicotinimidate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Ethyl isonicotinimidate and the chemical bonds that hold the atoms together.
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Molecular weight of Ethyl isonicotinimidate
The molecular weight of Ethyl isonicotinimidate is available in molecular weight page of Ethyl isonicotinimidate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Ethyl isonicotinimidate.
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InChI (IUPAC International Chemical Identifier) information of Ethyl isonicotinimidate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Ethyl isonicotinimidate is:
InChI=1S/C8H10N2O/c1-2-11-8(9)7-3-5-10-6-4-7/h3-6,9H,2H2,1H3/b9-8-
It can provide a standard way to encode the molecular information of Ethyl isonicotinimidate to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Ethyl isonicotinimidate is:
InChIKey=VMLBGAUWXMOYSQ-HJWRWDBZSA-N
The InChIKey may allow easier web searches for Ethyl isonicotinimidate, but it needs to be linked to the full InChI to get back to the original structure of the Ethyl isonicotinimidate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Ethyl isonicotinimidate
The Ethyl isonicotinimidate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Ethyl isonicotinimidate including the registry numbers is given below, if available:
- J-521554
- A825414
- Y9045
- BBV-32223525
- 4-Pyridinecarboximidicacid, ethyl ester
- 4-pyridinecarboximidic acid ethyl ester
- MFCD06656701
- ANW-67628
- ISONICOTINIMIDICACIDETHYLESTER
- Ethylisonicotinimidate
- ISONICOTINIMIDIC ACID ETHYL ESTER
- 41050-96-8
- Ethyl isonicotinimidate
Ethyl isonicotinimidate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Ethyl isonicotinimidate? |
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C8H10N2O |
How many atoms and what are they in the Ethyl isonicotinimidate structure? |
21 atom(s) - 10 Hydrogen atom(s), 8 Carbon atom(s), 2 Nitrogen atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what are they in the Ethyl isonicotinimidate structure? |
21 bond(s) - 11 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ether(s) (aliphatic), and 1 Pyridine(s) |
What’s the molecular weight of Ethyl isonicotinimidate? |
150.1778 g/mol |
What’s the SMILES string of Ethyl isonicotinimidate? |
CCOC(=N)c1ccncc1 |
What’s the InChI of Ethyl isonicotinimidate? |
InChI=1S/C8H10N2O/c1-2-11-8(9)7-3-5-10-6-4-7/h3-6,9H,2H2,1H3/b9-8- |
What’s the InChIKey of Ethyl isonicotinimidate? |
VMLBGAUWXMOYSQ-HJWRWDBZSA-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).