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Methyl 2-Acetamidoacrylate
CAS: 35356-70-8 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35356-70-8
Molecular Formula:
C6H9NO3
Molecular Weight:
143.14199999999997 g/mol
Names and Synonyms:
Methyl 2-Acetamidoacrylate
2-Propenoic acid, 2-(acetylamino)-, methyl ester
Acrylic acid, 2-acetamido-, methyl ester
Methyl α-acetamidoacrylate
Methyl 2-(acetylamino)acrylate
N-Acetyldehydroalanine methyl ester
Methyl 2-acetylamino-2-propenoate
N-(2-Methoxy-1-methylene-2-oxoethyl)acetamide
N-(1-(Methoxycarbonyl)vinyl)acetamide
2-(Acetylamino)-2-propenoic acid methyl ester
Methyl 2-acetamidoacrylate
NSC 156878
2-Acetylaminoacrylic acid methyl ester
Methyl 2-(acetamido)-2-propenoate
Identifiers:
SMILES:
C=C(N=C(C)O)C(=O)OC
InChI:
InChI=1S/C6H9NO3/c1-4(6(9)10-3)7-5(2)8/h1H2,2-3H3,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_2-acetamidoacrylate None | Legacy Database |
| cas-boiling-point | 66-67 °C @ Press: 0.3 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(=C)NC(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO3/c1-4(6(9)10-3)7-5(2)8/h1H2,2-3H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=SMWNFFKPVLVOQQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 75-76 °C None | Legacy Database |
| cas-name | Methyl 2-acetamidoacrylate None | Legacy Database |
| wikipedia-name | Methyl 2-acetamidoacrylate None | Legacy Database |
| LogP | 0.6495 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.14199999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.8938 | RDKit |
