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N-(4-Cyanophenyl)Glycine
CAS: 42288-26-6 | C9H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42288-26-6
Molecular Formula:
C9H8N2O2
Molecular Mass:
176.18 g/mol
Names and Synonyms:
N-(4-Cyanophenyl)Glycine
Glycine, N-(4-cyanophenyl)-
Glycine, N-(p-cyanophenyl)-
N-(4-Cyanophenyl)glycine
N-(p-Cyanophenyl)glycine
2-(4-Cyanophenylamino)acetic acid
[(4-Cyanophenyl)amino]acetic acid
4-(((Carboxy)methyl)amino)benzonitrile
2-(4-Cyanoanilino)acetic acid
Identifiers:
SMILES:
N#Cc1ccc(NCC(=O)O)cc1
InChI:
InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
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 | 176.18 g/mol | CAS Common Chemistry |
| 176.175 g/mol | RDKit | |
| 176.058577496 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KJRQMXRCZULRHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(4-Cyanophenyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.12 Ų | RDKit |
| LogP | 1.0547799999999998 | RDKit |
| Molar Refractivity | 47.28250000000001 | RDKit |
