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Piperazinone
CAS: 5625-67-2 | C4H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5625-67-2
Molecular Formula:
C4H8N2O
Molecular Weight:
100.12100000000001 g/mol
Names and Synonyms:
Piperazinone
2-Piperazinone
Piperazinone
2(1H)-Pyrazinone, tetrahydro-
2-Ketopiperazine
2-Oxopiperazine
Piperazine-2-one
Oxopiperazine
NSC 27441
3-Oxopiperazine
Piperazin-2-one
JKF 011
3,4,5,6-Tetrahydropyrazin-2-ol
Identifiers:
SMILES:
OC1=NCCNC1
InChI:
InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.12 g/mol | Legacy Database |
| cas-boiling-point | 165 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=C1NCCNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=IWELDVXSEVIIGI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 136 °C None | Legacy Database |
| cas-name | Piperazinone None | Legacy Database |
| LogP | -0.45389999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.12100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.800499999999996 | RDKit |
