Back to Search
Molecule
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
Identifiers
CAS Registry Number
5429-56-1
SMILES
C=C(N=C(C)O)C(=O)O
InChI Key
UFDFFEMHDKXMBG-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO3/c1-3(5(8)9)6-4(2)7/h1H2,2H3,(H,6,7)(H,8,9)
Names and Synonyms
- 2-Acetamidoacrylic Acid Systematic Name
- 2-Propenoic acid, 2-(acetylamino)- Synonym
- Acrylic acid, 2-acetamido- Synonym
- 2-(Acetylamino)-2-propenoic acid Synonym
- 2-Acetamidoacrylic acid Synonym
- N-Acetyldehydroalanine Synonym
- Acetyldehydroalanine Synonym
- α-Acetamidoacrylic acid Synonym
- 2-(Acetylamino)acrylic acid Synonym
- N-Acetyl-α-aminoacrylic acid Synonym
- N-Acetyl-α,β-dehydroalanine Synonym
- α-(Acetylamino)acrylic acid Synonym
- NSC 14171 Synonym
- 2-Acetamidoprop-2-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.11 g/mol | CAS Common Chemistry |
| 129.11499999999998 g/mol | RDKit | |
| 129.115 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 129.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 129.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO3.
