Back to Search
N-(2,4-Dimethoxyphenyl)-3-Oxobutanamide
CAS: 16715-79-0 | C12H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16715-79-0
Molecular Formula:
C12H15NO4
Molecular Mass:
237.25 g/mol
Names and Synonyms:
N-(2,4-Dimethoxyphenyl)-3-Oxobutanamide
Butanamide, N-(2,4-dimethoxyphenyl)-3-oxo-
Acetoacetanilide, 2′,4′-dimethoxy-
N-(2,4-Dimethoxyphenyl)-3-oxobutanamide
2′,4′-Dimethoxyacetoacetanilide
NSC 50633
Identifiers:
SMILES:
COc1ccc(N=C(O)CC(C)=O)c(OC)c1
InChI:
InChI=1S/C12H15NO4/c1-8(14)6-12(15)13-10-5-4-9(16-2)7-11(10)17-3/h4-5,7H,6H2,1-3H3,(H,13,15)
Key Properties
Melting Point
92-94 °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 | 237.25 g/mol | CAS Common Chemistry |
| 237.25499999999997 g/mol | RDKit | |
| 237.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OC)C=C1OC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO4/c1-8(14)6-12(15)13-10-5-4-9(16-2)7-11(10)17-3/h4-5,7H,6H2,1-3H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=IQWUCASGTZCNKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-94 °C | CAS Common Chemistry |
| Name | N-(2,4-Dimethoxyphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.2709 | RDKit |
| Molar Refractivity | 64.56780000000003 | RDKit |
