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Molecule
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 Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
3088-42-4
SMILES
N#CCCNCC(=O)O
InChI Key
KZUBZCHAWPDYQX-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9)
Names and Synonyms
- N-(2-Cyanoethyl)Glycine Synonym
- Glycine, N-(2-cyanoethyl)- Synonym
- N-(2-Cyanoethyl)glycine Synonym
- α-(β′-Cyanoethyl)aminoacetic acid Synonym
- NSC 11804 Synonym
- NSC 133475 Synonym
- 2-(2-Cyanoethylamino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.13099999999997 g/mol | RDKit | |
| 128.131 g/mol | RDKit | |
| Canonical SMILES | N#CCCNCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O2/c6-2-1-3-7-4-5(8)9/h7H,1,3-4H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KZUBZCHAWPDYQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-191 °C | CAS Common Chemistry |
| Name | N-(2-Cyanoethyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.12 Ų | RDKit |
| LogP | -0.42572000000000015 | RDKit |
| -0.4257 | RDKit | |
| Molar Refractivity | 30.73549999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 128.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O2.
