SDF/Mol File of 3'-Methylacetanilide (C9H11NO)
Identification of 3'-Methylacetanilide Chemical Compound
Chemical Formula | C9H11NO |
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Molecular Weight | 149.18974 g/mol |
IUPAC Name | N-(3-methylphenyl)acetamide |
SMILES String | CC(=O)Nc1cccc(C)c1 |
InChI | InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) |
InChIKey | ALMHSXDYCFOZQD-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3'-Methylacetanilide 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 3'-Methylacetanilide 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 3'-Methylacetanilide Molecule
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Chemical structure of 3'-Methylacetanilide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3'-Methylacetanilide is available in chemical structure page of 3'-Methylacetanilide, 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 3'-Methylacetanilide
The molecular weight of 3'-Methylacetanilide is available in molecular weight page of 3'-Methylacetanilide, 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 3'-Methylacetanilide
The chemical formula of 3'-Methylacetanilide is given in chemical formula page of 3'-Methylacetanilide, 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 3'-Methylacetanilide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3'-Methylacetanilide is:
InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
It can provide a standard way to encode the molecular information of 3'-Methylacetanilide 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 3'-Methylacetanilide is:
InChIKey=ALMHSXDYCFOZQD-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3'-Methylacetanilide, but it needs to be linked to the full InChI to get back to the original structure of the 3'-Methylacetanilide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3'-Methylacetanilide
The 3'-Methylacetanilide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3'-Methylacetanilide including the registry numbers are listed below, if available:
- C-52364
- BBV-34549976
- N-ACETYL-M-TOLUIDINE (SEE ALSO N-ACETYL-P-TOLUIDINE (103-89-9) & ACETYL-O-TOLUIDINE (120-66-1))
- W-105708
- AZ0001-0028
- A0062
- METHYL, [3-(ACETYLAMINO)PHENYL]-
- L546
- CAS-537-92-8
- MFCD00014962
- ANW-31852
- KY86R0888B
- HMS3039L06
- Acetamide,N-(3-methylphenyl)-
- N-(3-Tolyl)acetic acid amide
- 3'-Methylacetanilide, 98%
- meta-Acetotoluidide
- (3-METHYLPHENYL)-ACETAMIDE
- 3-ACETYLAMINOTOLUENE
- ACETYL-M-TOLUIDINE
- N-Acetoxy-3-toluidine
- N1-(3-methylphenyl)acetamide
- N-(m-tolyl)acetamide
- N-Acetyl-n-toluidine
- m-Methyl acetanilide
- 1-Acetamido-3-methylbenzene
- m-Acetotoluidine
- N-Acetyl-3-methylaniline
- m-Acetotolidide
- Acetamide, N-(3-methylphenyl)-
- Acetotoluide
- m-Tolylacetamide
- Aceto-m-aminotoluene
- m-Methylacetanilide
- N-m-Tolylacetamide
- m-Acetotoluide
- 3-Acetamidotoluene
- 537-92-8
- 3-Methylacetanilide
- m-Acetotoluidide
- N-Acetyl-m-toluidine
- 3'-Methylacetanilide
3'-Methylacetanilide Identification Summary Frequently Asked Questions (FAQs)
What’s the 3'-Methylacetanilide formula? |
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C9H11NO |
How many atoms and what elements are included in the 3'-Methylacetanilide molecule? |
22 atom(s) - 11 Hydrogen atom(s), 9 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 3'-Methylacetanilide structure? |
22 bond(s) - 11 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 secondary amide(s) (aliphatic) |
What’s the 3'-Methylacetanilide’s molar mass? |
149.18974 g/mol |
What’s the SMILES structure of 3'-Methylacetanilide? |
CC(=O)Nc1cccc(C)c1 |
What’s the InChI code of 3'-Methylacetanilide? |
InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) |
What’s the InChIKey format of 3'-Methylacetanilide? |
ALMHSXDYCFOZQD-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).