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Molecule
Allylglycine
CAS: 7685-44-1 · C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7685-44-1
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
7685-44-1
SMILES
C=CCC(N)C(=O)O
InChI Key
WNNNWFKQCKFSDK-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)
Names and Synonyms
- Allylglycine Synonym
- 4-Pentenoic acid, 2-amino- Synonym
- 4-Pentenoic acid, 2-amino-, DL- Synonym
- 4-Pentenoic acid, 2-amino-, (±)- Synonym
- 2-Amino-4-pentenoic acid Synonym
- DL-Allylglycine Synonym
- DL-2-Amino-4-pentenoic acid Synonym
- DL-C-Allylglycine Synonym
- DL-α-Allylglycine Synonym
- Allylglycine Synonym
- 2-Allylglycine Synonym
- Allyl-C-glycine Synonym
- NSC 20898 Synonym
- α-Allylglycine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.13199999999998 g/mol | RDKit | |
| 115.132 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allylglycine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WNNNWFKQCKFSDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-258 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-4-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.025599999999999845 | RDKit |
| -0.0256 | RDKit | |
| Molar Refractivity | 30.425199999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
