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2-(2-Pyrrolidinyl)Pyridine
CAS: 77790-61-5 | C9H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77790-61-5
Molecular Formula:
C9H12N2
Molecular Weight:
148.209 g/mol
Names and Synonyms:
2-(2-Pyrrolidinyl)Pyridine
2-(Pyridin-2-yl)pyrrolidine
2-(Pyrrolidin-2-yl)pyridine
(±)-2-(2-Pyridyl)pyrrolidine
(±)-α-Nornicotine
(±)-1′-Demethyl-α-nicotine
2-(2-Pyrrolidinyl)pyridine
Pyridine, 2-(2-pyrrolidinyl)-, (±)-
Pyridine, 2-(2-pyrrolidinyl)-
Identifiers:
SMILES:
c1ccc(C2CCCN2)nc1
InChI:
InChI=1S/C9H12N2/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-2,4,6,9,11H,3,5,7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.209 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.100048384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.92 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5060999999999996 | RDKit |
| molecular_mass | 148.21 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CC=CC1C2NCCC2 None | Legacy Database |
| cas-inchi | InChI=1S/C9H12N2/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-2,4,6,9,11H,3,5,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NDCZQFDBSPOUDF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(2-Pyrrolidinyl)pyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.21470000000002 | RDKit |
