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Molecule
3-Azabicyclo[3.1.0]Hexane, Hydrochloride (1:1)
CAS: 73799-64-1 · C5H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73799-64-1
- Molecular Formula
- C5H10ClN
- Molecular Mass
- 119.60 g/mol
Identifiers
CAS Registry Number
73799-64-1
SMILES
C1NCC2CC12.Cl
InChI Key
WJXYUEOVOQGJGV-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N.ClH/c1-4-2-6-3-5(1)4;/h4-6H,1-3H2;1H
Names and Synonyms
- 3-Azabicyclo[3.1.0]Hexane, Hydrochloride (1:1) Synonym
- 3-Azabicyclo[3.1.0]hexane, hydrochloride (1:1) Synonym
- 3-Azabicyclo[3.1.0]hexane, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.60 g/mol | CAS Common Chemistry |
| 119.595 g/mol | RDKit | |
| 119.592 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1CC2CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N.ClH/c1-4-2-6-3-5(1)4;/h4-6H,1-3H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WJXYUEOVOQGJGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Azabicyclo[3.1.0]hexane, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 0.6475 | RDKit |
| Molar Refractivity | 31.71469999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 119.05017699999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 119.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10ClN.
