Back to Search
Molecule
Α-Oxo-1-Piperazineacetic Acid
CAS: 691394-09-9 · C6H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 691394-09-9
- Molecular Formula
- C6H10N2O3
- Molecular Mass
- 158.16 g/mol
Identifiers
CAS Registry Number
691394-09-9
SMILES
O=C(O)C(=O)N1CCNCC1
InChI Key
OOLCKTWCPKNNOG-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O3/c9-5(6(10)11)8-3-1-7-2-4-8/h7H,1-4H2,(H,10,11)
Names and Synonyms
- Α-Oxo-1-Piperazineacetic Acid Common Name
- 1-Piperazineacetic acid, α-oxo- Synonym
- α-Oxo-1-piperazineacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.16 g/mol | CAS Common Chemistry |
| 158.15699999999998 g/mol | RDKit | |
| 158.157 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O3/c9-5(6(10)11)8-3-1-7-2-4-8/h7H,1-4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OOLCKTWCPKNNOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Oxo-1-piperazineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.64 Ų | RDKit |
| 69.41 Ų | chempirical lib | |
| LogP | -1.4971999999999994 | RDKit |
| -1.4972 | RDKit | |
| Molar Refractivity | 37.0855 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 158.06914217999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 158.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O3.
