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Molecule
2-(2-Pyrrolidinyl)Pyridine
CAS: 77790-61-5 · C9H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77790-61-5
- Molecular Formula
- C9H12N2
- Molecular Mass
- 148.21 g/mol
Identifiers
CAS Registry Number
77790-61-5
SMILES
c1ccc(C2CCCN2)nc1
InChI Key
NDCZQFDBSPOUDF-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(2-Pyrrolidinyl)Pyridine Systematic Name
- Pyridine, 2-(2-pyrrolidinyl)- Synonym
- Pyridine, 2-(2-pyrrolidinyl)-, (±)- Synonym
- 2-(2-Pyrrolidinyl)pyridine Synonym
- (±)-1′-Demethyl-α-nicotine Synonym
- (±)-α-Nornicotine Synonym
- (±)-2-(2-Pyridyl)pyrrolidine Synonym
- 2-(Pyrrolidin-2-yl)pyridine Synonym
- 2-(Pyridin-2-yl)pyrrolidine 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 | |
| Canonical SMILES | N=1C=CC=CC1C2NCCC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NDCZQFDBSPOUDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Pyrrolidinyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| 24.39 Ų | chempirical lib | |
| LogP | 1.5060999999999996 | RDKit |
| 1.5061 | RDKit | |
| 1.53 | chempirical lib | |
| Molar Refractivity | 44.21470000000002 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 |
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 = 148.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2.
