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2-Acetamidoacrylic Acid
CAS: 5429-56-1 | C5H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5429-56-1
Molecular Formula:
C5H7NO3
Molecular Mass:
129.11 g/mol
Names and Synonyms:
2-Acetamidoacrylic Acid
2-Propenoic acid, 2-(acetylamino)-
Acrylic acid, 2-acetamido-
2-(Acetylamino)-2-propenoic acid
2-Acetamidoacrylic acid
N-Acetyldehydroalanine
Acetyldehydroalanine
α-Acetamidoacrylic acid
2-(Acetylamino)acrylic acid
N-Acetyl-α-aminoacrylic acid
N-Acetyl-α,β-dehydroalanine
α-(Acetylamino)acrylic acid
NSC 14171
2-Acetamidoprop-2-enoic acid
Identifiers:
SMILES:
C=C(N=C(C)O)C(=O)O
InChI:
InChI=1S/C5H7NO3/c1-3(5(8)9)6-4(2)7/h1H2,2H3,(H,6,7)(H,8,9)
Key Properties
Melting Point
198-200 °C (decomp)
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 | 129.11 g/mol | CAS Common Chemistry |
| 129.11499999999998 g/mol | RDKit | |
| 129.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=C)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO3/c1-3(5(8)9)6-4(2)7/h1H2,2H3,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UFDFFEMHDKXMBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C (decomp) | CAS Common Chemistry |
| Name | 2-Acetamidoacrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.5611 | RDKit |
| Molar Refractivity | 32.51359999999999 | RDKit |
