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(2Z)-4-Oxo-4-[(Phenylmethyl)Amino]-2-Butenoic Acid
CAS: 15329-69-8 | C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15329-69-8
Molecular Formula:
C11H11NO3
Molecular Mass:
205.21 g/mol
Names and Synonyms:
(2Z)-4-Oxo-4-[(Phenylmethyl)Amino]-2-Butenoic Acid
2-Butenoic acid, 4-oxo-4-[(phenylmethyl)amino]-, (2Z)-
Maleamic acid, N-benzyl-
2-Butenoic acid, 4-oxo-4-[(phenylmethyl)amino]-, (Z)-
(2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid
N-Benzylmaleamic acid
Identifiers:
SMILES:
O=C(O)/C=CC(O)=NCc1ccccc1
InChI:
InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6-
Key Properties
Melting Point
138 °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 | 205.21 g/mol | CAS Common Chemistry |
| 205.21300000000002 g/mol | RDKit | |
| 205.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6- | CAS Common Chemistry |
| InChI Key | InChIKey=BHWGQIYJCMMSNM-SREVYHEPSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | (2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.7839 | RDKit |
| Molar Refractivity | 56.98560000000002 | RDKit |
