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Molecule
(±)-2-Azabicyclo[2.2.1]Hept-5-En-3-One
CAS: 49805-30-3 · C6H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49805-30-3
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
49805-30-3
SMILES
OC1=NC2C=CC1C2
InChI Key
DDUFYKNOXPZZIW-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)
Names and Synonyms
- (±)-2-Azabicyclo[2.2.1]Hept-5-En-3-One Common Name
- 2-Azabicyclo[2.2.1]hept-5-en-3-one Synonym
- (±)-2-Azabicyclo[2.2.1]hept-5-en-3-one Synonym
- (±)-Vince lactam Synonym
- Vince lactam Synonym
- Rac-Vince lactam Synonym
- 3-Azabicyclo[2.2.1]hept-5-en-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999999 g/mol | RDKit | |
| 109.128 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2C=CC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DDUFYKNOXPZZIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | (±)-2-Azabicyclo[2.2.1]hept-5-en-3-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.9012 | RDKit |
| Molar Refractivity | 31.09879999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 109.052763844 g/mol | RDKit |
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 = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO.
