SDF/Mol File of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide (C19H17BrN2O2)
Identification of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide Chemical Compound
Chemical Formula | C19H17BrN2O2 |
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Molecular Weight | 385.25448 g/mol |
IUPAC Name | N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide |
SMILES String | Cc3cc(NC(=O)Cc2ccc1[nH]c(=O)c(C)cc1c2)ccc3Br |
InChI | InChI=1S/C19H17BrN2O2/c1-11-8-15(4-5-16(11)20)21-18(23)10-13-3-6-17-14(9-13)7-12(2)19(24)22-17/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24) |
InChIKey | UDWFVKFKELNAER-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide 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-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide Molecule
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Chemical structure of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is available in chemical structure page of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide, 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-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
The molecular weight of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is available in molecular weight page of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide, 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-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
The chemical formula of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is given in chemical formula page of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide, 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-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is:
InChI=1S/C19H17BrN2O2/c1-11-8-15(4-5-16(11)20)21-18(23)10-13-3-6-17-14(9-13)7-12(2)19(24)22-17/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)
It can provide a standard way to encode the molecular information of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide 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-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is:
InChIKey=UDWFVKFKELNAER-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide, but it needs to be linked to the full InChI to get back to the original structure of the N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
The N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide including the registry numbers are listed below, if available:
None available.
N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide Identification Summary Frequently Asked Questions (FAQs)
What’s the N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide formula? |
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C19H17BrN2O2 |
How many atoms and what elements are included in the N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide molecule? |
41 atom(s) - 17 Hydrogen atom(s), 19 Carbon atom(s), 2 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Bromine atom(s) |
How many chemical bonds and what kind of bonds are in the N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide structure? |
43 bond(s) - 26 non-H bond(s), 15 multiple bond(s), 3 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), and 2 secondary amide(s) (aliphatic) |
What’s the N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide’s molar mass? |
385.25448 g/mol |
What’s the SMILES structure of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide? |
Cc3cc(NC(=O)Cc2ccc1[nH]c(=O)c(C)cc1c2)ccc3Br |
What’s the InChI code of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide? |
InChI=1S/C19H17BrN2O2/c1-11-8-15(4-5-16(11)20)21-18(23)10-13-3-6-17-14(9-13)7-12(2)19(24)22-17/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24) |
What’s the InChIKey format of N-(4-bromo-3-methylphenyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide? |
UDWFVKFKELNAER-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).