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(-)-2-Azabicyclo[2.2.1]Hept-5-En-3-One
CAS: 79200-56-9 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79200-56-9
Molecular Formula:
C6H7NO
Molecular Weight:
109.12799999999999 g/mol
Names and Synonyms:
(-)-2-Azabicyclo[2.2.1]Hept-5-En-3-One
(1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one
(-)-Vince lactam
(1R,4S)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one
(1R)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one
(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one
(1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one
2-Azabicyclo[2.2.1]hept-5-en-3-one, (1R)-
2-Azabicyclo[2.2.1]hept-5-en-3-one, (1R,4S)-
Identifiers:
SMILES:
OC1=N[C@H]2C=C[C@@H]1C2
InChI:
InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1
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 | 109.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC2C=CC1C2 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=DDUFYKNOXPZZIW-UHNVWZDZSA-N None | Legacy Database |
| cas-melting-point | 94-95 °C None | Legacy Database |
| cas-name | (-)-2-Azabicyclo[2.2.1]hept-5-en-3-one None | Legacy Database |
| LogP | 0.9012 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.12799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.09879999999999 | RDKit |
