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Molecule
O-Acetoacetotoluidide
CAS: 93-68-5 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-68-5
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
93-68-5
SMILES
CC(=O)CC(O)=Nc1ccccc1C
InChI Key
TVZIWRMELPWPPR-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
Names and Synonyms
- O-Acetoacetotoluidide Synonym
- Butanamide, N-(2-methylphenyl)-3-oxo- Synonym
- o-Acetoacetotoluidide Synonym
- N-(2-Methylphenyl)-3-oxobutanamide Synonym
- 2-(Acetoacetylamino)toluene Synonym
- 2′-Methylacetoacetanilide Synonym
- o-Methylacetoacetanilide Synonym
- Acetoacetic acid 2-methylanilide Synonym
- 2-Methylacetoacetanilide Synonym
- Acetoacetic acid o-toluidide Synonym
- NSC 7655 Synonym
- N-(2-Methylphenyl)acetoacetamide Synonym
- N-Acetoacetyl-o-toluidine Synonym
- N-Acetoacetyl-2-methylaniline Synonym
- 3-Oxo-N-o-tolyl-butyramide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=TVZIWRMELPWPPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | o-Acetoacetotoluidide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 2.562120000000001 | RDKit |
| 2.5621 | RDKit | |
| Molar Refractivity | 56.20080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 191.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
