Back to Search
Molecule
2-(Acetylamino)-3-Phenyl-2-Propenoic Acid
CAS: 5469-45-4 · C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5469-45-4
- Molecular Formula
- C11H11NO3
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
5469-45-4
SMILES
CC(O)=NC(=Cc1ccccc1)C(=O)O
InChI Key
XODAOBAZOQSFDS-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)
Names and Synonyms
- 2-(Acetylamino)-3-Phenyl-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 2-(acetylamino)-3-phenyl- Synonym
- Cinnamic acid, α-acetamido- Synonym
- 2-(Acetylamino)-3-phenyl-2-propenoic acid Synonym
- 2-Acetamidocinnamic acid Synonym
- α-Acetylaminocinnamic acid Synonym
- α-Acetamidocinnamic acid Synonym
- N-Acetyldehydrophenylalanine Synonym
- 2-Acetylamino-3-phenylacrylic acid Synonym
- NSC 25333 Synonym
- 2-Acetylamino-3-phenylprop-2-enoic acid Synonym
- 2-Acetamido-3-phenylprop-2-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.213 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(=CC=1C=CC=CC1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XODAOBAZOQSFDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | 2-(Acetylamino)-3-phenyl-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.0885 | RDKit |
| Molar Refractivity | 57.79260000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 205.073893212 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 = 205.21 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO3.
2-(3-Hydroxypropyl)-1H-Isoindole-1,3(2H)-Dione
CAS 883-44-3
2-Benzofurancarboxylic Acid, 5-Amino-, Ethyl Ester
CAS 174775-48-5
Indole-3-Lactic Acid
CAS 1821-52-9
Ethyl 5-Hydroxy-1H-Indole-2-Carboxylate
CAS 24985-85-1
3-Cyano-4-(1-Methylethoxy)Benzoic Acid
CAS 258273-31-3
5-Methoxyindoleacetic Acid
CAS 3471-31-6
