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Molecule
3,3-Dimethyl-2-Piperazinone
CAS: 22476-74-0 · C6H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22476-74-0
- Molecular Formula
- C6H12N2O
- Molecular Mass
- 128.18 g/mol
Identifiers
CAS Registry Number
22476-74-0
SMILES
CC1(C)NCCN=C1O
InChI Key
ZBFIRYWCOIYJDA-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9)
Names and Synonyms
- 3,3-Dimethyl-2-Piperazinone Systematic Name
- 2-Piperazinone, 3,3-dimethyl- Synonym
- Piperazinone, 3,3-dimethyl- Synonym
- 3,3-Dimethyl-2-piperazinone Synonym
- 3,3-Dimethylpiperazin-2-one Synonym
- 3,3-Dimethyl-1-piperazin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.18 g/mol | CAS Common Chemistry |
| 128.175 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCNC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBFIRYWCOIYJDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | 3,3-Dimethyl-2-piperazinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | 0.3247 | RDKit |
| Molar Refractivity | 37.012499999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 128.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O.
