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N-(2-Cyanoethyl)Glycine
CAS: 3088-42-4 | C5H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3088-42-4
Molecular Formula:
C5H8N2O2
Molecular Weight:
128.13099999999997 g/mol
Names and Synonyms:
N-(2-Cyanoethyl)Glycine
Glycine, N-(2-cyanoethyl)-
N-(2-Cyanoethyl)glycine
α-(β′-Cyanoethyl)aminoacetic acid
NSC 11804
NSC 133475
2-(2-Cyanoethylamino)acetic acid
Identifiers:
SMILES:
N#CCCNCC(=O)O
InChI:
InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.13 g/mol | Legacy Database |
| cas-canonical-smile | N#CCCNCC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=KZUBZCHAWPDYQX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 190-191 °C None | Legacy Database |
| cas-name | N-(2-Cyanoethyl)glycine None | Legacy Database |
| LogP | -0.42572000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.13099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 73.12 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.73549999999999 | RDKit |
