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Molecule
(-)-2-Azabicyclo[2.2.1]Hept-5-En-3-One
CAS: 79200-56-9 · C6H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79200-56-9
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
79200-56-9
SMILES
OC1=N[C@H]2C=C[C@@H]1C2
InChI Key
DDUFYKNOXPZZIW-UHNVWZDZSA-N
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
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, (1R,4S)- Synonym
- 2-Azabicyclo[2.2.1]hept-5-en-3-one, (1R)- Synonym
- (1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one Synonym
- (-)-2-Azabicyclo[2.2.1]hept-5-en-3-one Synonym
- (1R)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one Synonym
- (1R,4S)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one Synonym
- (-)-Vince lactam Synonym
- (1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-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)/t4-,5+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDUFYKNOXPZZIW-UHNVWZDZSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
