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O-Acetoacetanisidide
CAS: 92-15-9 | C11H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92-15-9
- Molecular Formula
- C11H13NO3
- Molecular Mass
- 207.23 g/mol
Identifiers
CAS Registry Number
92-15-9
SMILES
COc1ccccc1N=C(O)CC(C)=O
InChI Key
KYYRTDXOHQYZPO-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)
Names and Synonyms
- O-Acetoacetanisidide Synonym
- Butanamide, N-(2-methoxyphenyl)-3-oxo- Synonym
- o-Acetoacetanisidide Synonym
- N-(2-Methoxyphenyl)-3-oxobutanamide Synonym
- Acetoacetyl-o-anisidine Synonym
- o-Methoxyacetoacetanilide Synonym
- 2-(Acetoacetylamino)anisole Synonym
- Acetoacetic acid o-anisidide Synonym
- 2′-Methoxyacetoacetanilide Synonym
- Acetoacetyl-o-anisidide Synonym
- 1-Acetoacetylamino-2-methoxybenzene Synonym
- N-Acetoacetyl-o-anisidine Synonym
- Acetoacetic acid 2-methoxyanilide Synonym
- Acetoacetic acid 2-anisidide Synonym
- Acetoaceto-o-anisidide Synonym
- Acetoacet-2-anisidide Synonym
- NSC 7563 Synonym
- N-(2-Methoxyphenyl)acetoacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999996 g/mol | RDKit | |
| 207.229 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1OC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KYYRTDXOHQYZPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C | CAS Common Chemistry |
| Name | o-Acetoacetanisidide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 2.2623000000000006 | RDKit |
| 2.2623 | RDKit | |
| Molar Refractivity | 58.01580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 207.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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
Related
Related molecules
Other compounds with formula C11H13NO3.
