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Molecule
Glycine, 1,1′-Anhydride
CAS: 4202-74-8 · C4H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4202-74-8
- Molecular Formula
- C4H8N2O3
- Molecular Mass
- 132.12 g/mol
Identifiers
CAS Registry Number
4202-74-8
SMILES
NCC(=O)OC(=O)CN
InChI Key
YTMCUIACOKRXQA-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O3/c5-1-3(7)9-4(8)2-6/h1-2,5-6H2
Names and Synonyms
- Glycine, 1,1′-Anhydride Systematic Name
- Glycine, 1,1′-anhydride Synonym
- Glycine, anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.12 g/mol | CAS Common Chemistry |
| 132.11899999999997 g/mol | RDKit | |
| 132.119 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(=O)CN)CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O3/c5-1-3(7)9-4(8)2-6/h1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTMCUIACOKRXQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycine, 1,1′-anhydride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.41000000000001 Ų | RDKit |
| 95.41 Ų | RDKit | |
| LogP | -2.026399999999999 | RDKit |
| -2.0264 | RDKit | |
| Molar Refractivity | 29.2078 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 132.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 132.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O3.
