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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
Names and Synonyms:
O-Acetoacetanisidide
Butanamide, N-(2-methoxyphenyl)-3-oxo-
o-Acetoacetanisidide
N-(2-Methoxyphenyl)-3-oxobutanamide
Acetoacetyl-o-anisidine
o-Methoxyacetoacetanilide
2-(Acetoacetylamino)anisole
Acetoacetic acid o-anisidide
2′-Methoxyacetoacetanilide
Acetoacetyl-o-anisidide
1-Acetoacetylamino-2-methoxybenzene
N-Acetoacetyl-o-anisidine
Acetoacetic acid 2-methoxyanilide
Acetoacetic acid 2-anisidide
Acetoaceto-o-anisidide
Acetoacet-2-anisidide
NSC 7563
N-(2-Methoxyphenyl)acetoacetamide
Identifiers:
SMILES:
COc1ccccc1N=C(O)CC(C)=O
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)
Key Properties
Melting Point
86-87 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999996 g/mol | RDKit | |
| 207.089543276 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 |
| Molar Refractivity | 58.01580000000003 | RDKit |
