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3-Amino-2-Piperidinone
CAS: 1892-22-4 | C5H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1892-22-4
Molecular Formula:
C5H10N2O
Molecular Weight:
114.148 g/mol
Names and Synonyms:
3-Amino-2-Piperidinone
3-Amino-2-piperidone
Ornithine, N5-lactam
3-Amino-2-piperidinone
2-Piperidone, 3-amino-
2-Piperidinone, 3-amino-
Identifiers:
SMILES:
NC1CCCN=C1O
InChI:
InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)
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 | 114.15 g/mol | Legacy Database |
| cas-boiling-point | 125-135 °C @ Press: 2-3 Torr None | Legacy Database |
| cas-canonical-smile | O=C1NCCCC1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=YCCMTCQQDULIFE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Amino-2-piperidinone None | Legacy Database |
| LogP | 0.06399999999999978 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.148 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 58.61 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.14019999999999 | RDKit |
