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3,3-Dimethyl-2-Piperazinone
CAS: 22476-74-0 | C6H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22476-74-0
Molecular Formula:
C6H12N2O
Molecular Weight:
128.175 g/mol
Names and Synonyms:
3,3-Dimethyl-2-Piperazinone
3,3-Dimethyl-1-piperazin-2-one
3,3-Dimethylpiperazin-2-one
3,3-Dimethyl-2-piperazinone
Piperazinone, 3,3-dimethyl-
2-Piperazinone, 3,3-dimethyl-
Identifiers:
SMILES:
CC1(C)NCCN=C1O
InChI:
InChI=1S/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9)
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 |
|---|---|---|
| cas-canonical-smile | O=C1NCCNC1(C)C None | Legacy Database |
| molecular_mass | 128.18 g/mol | Legacy Database |
| cas-inchi | InChI=1S/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZBFIRYWCOIYJDA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 134 °C None | Legacy Database |
| cas-name | 3,3-Dimethyl-2-piperazinone None | Legacy Database |
| LogP | 0.3247 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 37.012499999999996 | RDKit |
