Formula of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- (C6H5N5)
Identification of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- Chemical Compound
| Chemical Formula | C6H5N5 |
|---|---|
| Molecular Weight | 147.1374 g/mol |
| IUPAC Name | 2-amino-1-methyl-1H-imidazole-4,5-dicarbonitrile |
| SMILES String | Cn1c(N)nc(C#N)c1C#N |
| InChI | InChI=1S/C6H5N5/c1-11-5(3-8)4(2-7)10-6(11)9/h1H3,(H2,9,10) |
| InChIKey | TWBISSNIBRVTHW-UHFFFAOYSA-N |
Chemical Formula Description
The 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- molecule contains a total of 16 atom(s). There are 5 Hydrogen atom(s), 6 Carbon atom(s), and 5 Nitrogen atom(s). A chemical formula of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- can therefore be written as:
C6H5N5
The chemical formula of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- 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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Additional Information for Identifying 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- Molecule
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Structure Data File (SDF/MOL File) of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-
The structure data file (SDF/MOL File) of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- is available for download in the SDF page of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- providing the information about the atoms, bonds, connectivity and coordinates of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-, which is not completely available in the chemical formula representation. The 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-
The chemical structure image of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- is available in chemical structure page of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- and the chemical bonds that hold the atoms together.
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Molecular weight of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-
The molecular weight of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- is available in molecular weight page of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-, 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 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-.
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InChI (IUPAC International Chemical Identifier) information of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- is:
InChI=1S/C6H5N5/c1-11-5(3-8)4(2-7)10-6(11)9/h1H3,(H2,9,10)
It can provide a standard way to encode the molecular information of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- 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 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- is:
InChIKey=TWBISSNIBRVTHW-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-, but it needs to be linked to the full InChI to get back to the original structure of the 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-
The 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- including the registry numbers is given below, if available:
- 1-Methyl-2-amino-1H-imidazole-4,5-dicarbonitrile
- 2-amino-1-methylimidazole-4,5-dicarbonitrile
- 136805-41-9
- 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-
1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-? |
|---|
| C6H5N5 |
| How many atoms and what are they in the 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- structure? |
| 16 atom(s) - 5 Hydrogen atom(s), 6 Carbon atom(s), and 5 Nitrogen atom(s) |
| How many chemical bonds and what are they in the 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl- structure? |
| 16 bond(s) - 11 non-H bond(s), 7 multiple bond(s), 2 triple bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 primary amine(s) (aromatic), 2 nitrile(s) (aromatic), and 1 Imidazole(s) |
| What’s the molecular weight of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-? |
| 147.1374 g/mol |
| What’s the SMILES string of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-? |
| Cn1c(N)nc(C#N)c1C#N |
| What’s the InChI of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-? |
| InChI=1S/C6H5N5/c1-11-5(3-8)4(2-7)10-6(11)9/h1H3,(H2,9,10) |
| What’s the InChIKey of 1H-Imidazole-4,5-dicarbonitrile, 2-amino-1-methyl-? |
| TWBISSNIBRVTHW-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).