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Molecule
3-Amino-2-Piperidinone
CAS: 1892-22-4 · C5H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1892-22-4
- Molecular Formula
- C5H10N2O
- Molecular Mass
- 114.15 g/mol
Identifiers
CAS Registry Number
1892-22-4
SMILES
NC1CCCN=C1O
InChI Key
YCCMTCQQDULIFE-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)
Names and Synonyms
- 3-Amino-2-Piperidinone Systematic Name
- 2-Piperidinone, 3-amino- Synonym
- 2-Piperidone, 3-amino- Synonym
- 3-Amino-2-piperidinone Synonym
- Ornithine, N5-lactam Synonym
- 3-Amino-2-piperidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.15 g/mol | CAS Common Chemistry |
| 114.148 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YCCMTCQQDULIFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-2-piperidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 0.06399999999999978 | RDKit |
| 0.064 | RDKit | |
| Molar Refractivity | 32.14019999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 114.07931294 g/mol | RDKit |
| Boiling Point | 125-135 °C @ 2-3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 114.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10N2O.
