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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 Weight:
114.14800000000001 g/mol
Names and Synonyms:
1-Piperazinecarboxaldehyde
1-Piperazinecarboxaldehyde
N-Formylpiperazine
1-Formylpiperazine
4-Formylpiperazine
Piperazine-1-formamide
1-Formylpyrazine
NSC 511082
1-Piperazinecarbaldehyde
Identifiers:
SMILES:
O=CN1CCNCC1
InChI:
InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.14800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.34 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9519999999999997 | RDKit |
| molecular_mass | 114.15 g/mol | Legacy Database |
| cas-boiling-point | 115-120 °C @ Press: 4 Torr None | Legacy Database |
| cas-canonical-smile | O=CN1CCNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MSSDTZLYNMFTKN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 205-207 °C None | Legacy Database |
| cas-name | 1-Piperazinecarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.506699999999988 | RDKit |
