SDF/Mol File of N-Methyl-N-nitrosobutyramide (C5H10N2O2)
Identification of N-Methyl-N-nitrosobutyramide Chemical Compound
Chemical Formula | C5H10N2O2 |
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Molecular Weight | 130.1451 g/mol |
IUPAC Name | N-methyl-N'-oxobutanehydrazide |
SMILES String | CCCC(=O)N(C)N=O |
InChI | InChI=1S/C5H10N2O2/c1-3-4-5(8)7(2)6-9/h3-4H2,1-2H3 |
InChIKey | XPQQMTYSKBRMIY-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N-Methyl-N-nitrosobutyramide is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of N-Methyl-N-nitrosobutyramide molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying N-Methyl-N-nitrosobutyramide Molecule
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Chemical structure of N-Methyl-N-nitrosobutyramide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N-Methyl-N-nitrosobutyramide is available in chemical structure page of N-Methyl-N-nitrosobutyramide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of N-Methyl-N-nitrosobutyramide
The molecular weight of N-Methyl-N-nitrosobutyramide is available in molecular weight page of N-Methyl-N-nitrosobutyramide, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of N-Methyl-N-nitrosobutyramide
The chemical formula of N-Methyl-N-nitrosobutyramide is given in chemical formula page of N-Methyl-N-nitrosobutyramide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of N-Methyl-N-nitrosobutyramide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N-Methyl-N-nitrosobutyramide is:
InChI=1S/C5H10N2O2/c1-3-4-5(8)7(2)6-9/h3-4H2,1-2H3
It can provide a standard way to encode the molecular information of N-Methyl-N-nitrosobutyramide 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 N-Methyl-N-nitrosobutyramide is:
InChIKey=XPQQMTYSKBRMIY-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N-Methyl-N-nitrosobutyramide, but it needs to be linked to the full InChI to get back to the original structure of the N-Methyl-N-nitrosobutyramide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of N-Methyl-N-nitrosobutyramide
The N-Methyl-N-nitrosobutyramide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N-Methyl-N-nitrosobutyramide including the registry numbers are listed below, if available:
- AR-1K7759
- Butanamide,N-methyl-N-nitroso-
- N-methyl-N-nitrosobutanamide
- 16395-81-6
- Butyramide, N-methyl-N-nitroso-
- N-Methyl-N-nitrosobutyramide
N-Methyl-N-nitrosobutyramide Identification Summary Frequently Asked Questions (FAQs)
What’s the N-Methyl-N-nitrosobutyramide formula? |
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C5H10N2O2 |
How many atoms and what elements are included in the N-Methyl-N-nitrosobutyramide molecule? |
19 atom(s) - 10 Hydrogen atom(s), 5 Carbon atom(s), 2 Nitrogen atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the N-Methyl-N-nitrosobutyramide structure? |
18 bond(s) - 8 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), and 1 N-nitroso group(s) (aliphatic) |
What’s the N-Methyl-N-nitrosobutyramide’s molar mass? |
130.1451 g/mol |
What’s the SMILES structure of N-Methyl-N-nitrosobutyramide? |
CCCC(=O)N(C)N=O |
What’s the InChI code of N-Methyl-N-nitrosobutyramide? |
InChI=1S/C5H10N2O2/c1-3-4-5(8)7(2)6-9/h3-4H2,1-2H3 |
What’s the InChIKey format of N-Methyl-N-nitrosobutyramide? |
XPQQMTYSKBRMIY-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).