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Molecule
Dl-Nicotine
CAS: 22083-74-5 · C10H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22083-74-5
- Molecular Formula
- C10H14N2
- Molecular Mass
- 162.24 g/mol
Identifiers
CAS Registry Number
22083-74-5
SMILES
CN1CCCC1c1cccnc1
InChI Key
SNICXCGAKADSCV-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
Names and Synonyms
- Dl-Nicotine Common Name
- Pyridine, 3-(1-methyl-2-pyrrolidinyl)- Synonym
- Nicotine, (±)- Synonym
- Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (±)- Synonym
- 3-(1-Methyl-2-pyrrolidinyl)pyridine Synonym
- (±)-Nicotine Synonym
- DL-Nicotine Synonym
- (R,S)-Nicotine Synonym
- 1-Methyl-2-(3-pyridyl)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.24 g/mol | CAS Common Chemistry |
| 162.236 g/mol | RDKit | |
| Boiling Point | 247 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(C1)C2N(C)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -79 °C | CAS Common Chemistry |
| Name | DL-Nicotine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.8483 | RDKit |
| 1.92 | chempirical lib | |
| Molar Refractivity | 48.842000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 162.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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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 = 162.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2.
