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Cyclopenta[C]Pyrrole, Octahydro-, Hydrochloride (1:1)
CAS: 112626-50-3 | C7H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112626-50-3
Molecular Formula:
C7H14ClN
Molecular Mass:
147.65 g/mol
Names and Synonyms:
Cyclopenta[C]Pyrrole, Octahydro-, Hydrochloride (1:1)
Cyclopenta[c]pyrrole, octahydro-, hydrochloride (1:1)
Cyclopenta[c]pyrrole, octahydro-, hydrochloride
3-Azabicyclo[3.3.0]octane hydrochloride
Octahydrocyclopenta[c]pyrrole hydrochloride
Identifiers:
SMILES:
C1CC2CNCC2C1.Cl
InChI:
InChI=1S/C7H13N.ClH/c1-2-6-4-8-5-7(6)3-1;/h6-8H,1-5H2;1H
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.65 g/mol | CAS Common Chemistry |
| 147.649 g/mol | RDKit | |
| 147.081477128 g/mol | RDKit | |
| Canonical SMILES | Cl.N1CC2CCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N.ClH/c1-2-6-4-8-5-7(6)3-1;/h6-8H,1-5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HVZRRRPCVOJOLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopenta[c]pyrrole, octahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.4277 | RDKit |
| Molar Refractivity | 40.94870000000001 | RDKit |
