Back to Search
Molecule
1-Piperazinecarboxaldehyde
CAS: 7755-92-2 · C5H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7755-92-2
- Molecular Formula
- C5H10N2O
- Molecular Mass
- 114.15 g/mol
Identifiers
CAS Registry Number
7755-92-2
SMILES
O=CN1CCNCC1
InChI Key
MSSDTZLYNMFTKN-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2
Names and Synonyms
- 1-Piperazinecarboxaldehyde Synonym
- 1-Piperazinecarboxaldehyde Synonym
- N-Formylpiperazine Synonym
- 1-Formylpiperazine Synonym
- 4-Formylpiperazine Synonym
- Piperazine-1-formamide Synonym
- 1-Formylpyrazine Synonym
- NSC 511082 Synonym
- 1-Piperazinecarbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.15 g/mol | CAS Common Chemistry |
| 114.14800000000001 g/mol | RDKit | |
| 114.148 g/mol | RDKit | |
| Canonical SMILES | O=CN1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MSSDTZLYNMFTKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C | CAS Common Chemistry |
| Name | 1-Piperazinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| 32.11 Ų | chempirical lib | |
| LogP | -0.9519999999999997 | RDKit |
| -0.952 | RDKit | |
| Molar Refractivity | 30.506699999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 114.07931294 g/mol | RDKit |
| Boiling Point | 115-120 °C @ 4 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
Convert
Quick conversion
MW = 114.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10N2O.
