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Molecule
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 Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
5625-67-2
SMILES
OC1=NCCNC1
InChI Key
IWELDVXSEVIIGI-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)
Names and Synonyms
- Piperazinone Synonym
- 2-Piperazinone Synonym
- Piperazinone Synonym
- 2(1H)-Pyrazinone, tetrahydro- Synonym
- 2-Ketopiperazine Synonym
- 2-Oxopiperazine Synonym
- Piperazine-2-one Synonym
- Oxopiperazine Synonym
- NSC 27441 Synonym
- 3-Oxopiperazine Synonym
- Piperazin-2-one Synonym
- JKF 011 Synonym
- 3,4,5,6-Tetrahydropyrazin-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.12100000000001 g/mol | RDKit | |
| 100.121 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IWELDVXSEVIIGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | Piperazinone | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.45389999999999997 | RDKit |
| -0.4539 | RDKit | |
| Molar Refractivity | 27.800499999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 100.063662876 g/mol | RDKit |
| Boiling Point | 165 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 100.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O.
