Formula of Trans-4-Methyl-1-nitro-1-pentene (C6H11NO2)
Identification of Trans-4-Methyl-1-nitro-1-pentene Chemical Compound
| Chemical Formula | C6H11NO2 |
|---|---|
| Molecular Weight | 129.15704 g/mol |
| IUPAC Name | (1E)-4-methyl-1-nitropent-1-ene |
| SMILES String | CC(C)CC=C[N+]([O-])=O |
| InChI | InChI=1S/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3/b5-3+ |
| InChIKey | CZWSUVQCPWIYID-HWKANZROSA-N |
Chemical Formula Description
The trans-4-Methyl-1-nitro-1-pentene molecule contains a total of 20 atom(s). There are 11 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s). A chemical formula of trans-4-Methyl-1-nitro-1-pentene can therefore be written as:
C6H11NO2
The chemical formula of trans-4-Methyl-1-nitro-1-pentene 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 Trans-4-Methyl-1-nitro-1-pentene Molecule
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Structure Data File (SDF/MOL File) of trans-4-Methyl-1-nitro-1-pentene
The structure data file (SDF/MOL File) of trans-4-Methyl-1-nitro-1-pentene is available for download in the SDF page of trans-4-Methyl-1-nitro-1-pentene providing the information about the atoms, bonds, connectivity and coordinates of trans-4-Methyl-1-nitro-1-pentene, which is not completely available in the chemical formula representation. The trans-4-Methyl-1-nitro-1-pentene structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of trans-4-Methyl-1-nitro-1-pentene
The chemical structure image of trans-4-Methyl-1-nitro-1-pentene is available in chemical structure page of trans-4-Methyl-1-nitro-1-pentene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of trans-4-Methyl-1-nitro-1-pentene and the chemical bonds that hold the atoms together.
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Molecular weight of trans-4-Methyl-1-nitro-1-pentene
The molecular weight of trans-4-Methyl-1-nitro-1-pentene is available in molecular weight page of trans-4-Methyl-1-nitro-1-pentene, 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 trans-4-Methyl-1-nitro-1-pentene.
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InChI (IUPAC International Chemical Identifier) information of trans-4-Methyl-1-nitro-1-pentene
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of trans-4-Methyl-1-nitro-1-pentene is:
InChI=1S/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3/b5-3+
It can provide a standard way to encode the molecular information of trans-4-Methyl-1-nitro-1-pentene 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 trans-4-Methyl-1-nitro-1-pentene is:
InChIKey=CZWSUVQCPWIYID-HWKANZROSA-N
The InChIKey may allow easier web searches for trans-4-Methyl-1-nitro-1-pentene, but it needs to be linked to the full InChI to get back to the original structure of the trans-4-Methyl-1-nitro-1-pentene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of trans-4-Methyl-1-nitro-1-pentene
The trans-4-Methyl-1-nitro-1-pentene compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of trans-4-Methyl-1-nitro-1-pentene including the registry numbers is given below, if available:
- trans-4-methyl-1-nitro-pent-1-ene
- (E)-1-Nitro-4-methyl-1-pentene
- (E)-4-methyl-1-nitropent-1-ene
- 1-Nitro-4-methyl-1-pentene
- (E)-(2-nitrovinyl)isobutane
- 34209-90-0
- 1-Pentene, 4-methyl-1-nitro-, (E)-
- trans-4-Methyl-1-nitro-1-pentene
Trans-4-Methyl-1-nitro-1-pentene Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of trans-4-Methyl-1-nitro-1-pentene? |
|---|
| C6H11NO2 |
| How many atoms and what are they in the trans-4-Methyl-1-nitro-1-pentene structure? |
| 20 atom(s) - 11 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the trans-4-Methyl-1-nitro-1-pentene structure? |
| 19 bond(s) - 8 non-H bond(s), 3 multiple bond(s), 3 rotatable bond(s), 3 double bond(s), and 1 nitro group(s) (aliphatic) |
| What’s the molecular weight of trans-4-Methyl-1-nitro-1-pentene? |
| 129.15704 g/mol |
| What’s the SMILES string of trans-4-Methyl-1-nitro-1-pentene? |
| CC(C)CC=C[N+]([O-])=O |
| What’s the InChI of trans-4-Methyl-1-nitro-1-pentene? |
| InChI=1S/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3/b5-3+ |
| What’s the InChIKey of trans-4-Methyl-1-nitro-1-pentene? |
| CZWSUVQCPWIYID-HWKANZROSA-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).