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Molecule
1,4-Piperazinedicarboxaldehyde
CAS: 4164-39-0 · C6H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4164-39-0
- Molecular Formula
- C6H10N2O2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
4164-39-0
SMILES
O=CN1CCN(C=O)CC1
InChI Key
CBLGQEBXWDKYDI-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O2/c9-5-7-1-2-8(6-10)4-3-7/h5-6H,1-4H2
Names and Synonyms
- 1,4-Piperazinedicarboxaldehyde Systematic Name
- 1,4-Piperazinedicarboxaldehyde Synonym
- N,N′-Diformylpiperazine Synonym
- 1,4-Diformylpiperazine Synonym
- NSC 506922 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.158 g/mol | RDKit | |
| Canonical SMILES | O=CN1CCN(C=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O2/c9-5-7-1-2-8(6-10)4-3-7/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CBLGQEBXWDKYDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | 1,4-Piperazinedicarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | -1.0831999999999997 | RDKit |
| -1.0832 | RDKit | |
| Molar Refractivity | 35.274 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 142.07422756 g/mol | RDKit |
| Boiling Point | 167-170 °C @ 1 Torr | CAS Common Chemistry |
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
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MW = 142.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O2.
