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3-Amino-2-Cyclohexen-1-One
CAS: 5220-49-5 | C6H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5220-49-5
Molecular Formula:
C6H9NO
Molecular Weight:
111.144 g/mol
Names and Synonyms:
3-Amino-2-Cyclohexen-1-One
1-Amino-3-oxo-1-cyclohexene
3-Aminocyclohex-2-en-1-one
NSC 106700
3-Amino-2-cyclohexene-1-one
3-Amino-2-cyclohexen-1-one
2-Cyclohexen-1-one, 3-amino-
Identifiers:
SMILES:
NC1=CC(=O)CCC1
InChI:
InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2
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 | 111.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(N)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZZMRPOAHZITKBV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 126-131 °C @ Solvent: Acetone, Water None | Legacy Database |
| cas-name | 3-Amino-2-cyclohexen-1-one None | Legacy Database |
| LogP | 0.5820000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.068413908 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 | 1 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 | 43.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.128399999999996 | RDKit |
