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Molecule
(±)-Nornicotine
CAS: 5746-86-1 · C9H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5746-86-1
- Molecular Formula
- C9H12N2
- Molecular Mass
- 148.21 g/mol
Identifiers
CAS Registry Number
5746-86-1
SMILES
c1cncc(C2CCCN2)c1
InChI Key
MYKUKUCHPMASKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
Names and Synonyms
- (±)-Nornicotine Common Name
- Pyridine, 3-(2-pyrrolidinyl)- Synonym
- Nicotine, 1′-demethyl-, (±)- Synonym
- Pyridine, 3-(2-pyrrolidinyl)-, (±)- Synonym
- 3-(2-Pyrrolidinyl)pyridine Synonym
- (±)-1′-Demethylnicotine Synonym
- (±)-Nornicotine Synonym
- (RS)-Nornicotine Synonym
- 2-(3-Pyridinyl)pyrrolidine Synonym
- 3-(Pyrrolidin-2-yl)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 | |
| Canonical SMILES | N=1C=CC=C(C1)C2NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MYKUKUCHPMASKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-236 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (±)-Nornicotine | 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 | 1.5061 | 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 |
| Boiling Point | 150-155 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
