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Molecule
4-Pyrrolidinylpyridine
CAS: 2456-81-7 · C9H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2456-81-7
- Molecular Formula
- C9H12N2
- Molecular Mass
- 148.21 g/mol
Identifiers
CAS Registry Number
2456-81-7
SMILES
c1cc(N2CCCC2)ccn1
InChI Key
RGUKYNXWOWSRET-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2
Names and Synonyms
- 4-Pyrrolidinylpyridine Synonym
- Pyridine, 4-(1-pyrrolidinyl)- Synonym
- 4-(1-Pyrrolidinyl)pyridine Synonym
- 4-Pyrrolidinopyridine Synonym
- 4-(1-Pyrrolidino)pyridine Synonym
- 4-(N-Pyrrolidinyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.21 g/mol | CAS Common Chemistry |
| 148.209 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Pyrrolidinylpyridine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)N2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RGUKYNXWOWSRET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-56 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-Pyrrolidinopyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 16.130000000000003 Ų | RDKit |
| 16.13 Ų | RDKit | |
| 15.37 Ų | chempirical lib | |
| LogP | 1.6818 | RDKit |
| 1.53 | chempirical lib | |
| Molar Refractivity | 45.684000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 148.100048384 g/mol | RDKit |
| Boiling Point | 170-171 °C @ 12 Torr | CAS Common Chemistry |
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 = 148.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2.
