Back to Search
Molecule
(-)-Nicotine
CAS: 54-11-5 · C10H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54-11-5
- Molecular Formula
- C10H14N2
- Molecular Mass
- 162.24 g/mol
Identifiers
CAS Registry Number
54-11-5
SMILES
CN1CCC[C@H]1c1cccnc1
InChI Key
SNICXCGAKADSCV-JTQLQIEISA-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/t10-/m0/s1
Names and Synonyms
- (-)-Nicotine Synonym
- Pyridine, 3-[(2S)-1-methyl-2-pyrrolidinyl]- Synonym
- Nicotine Synonym
- Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)- Synonym
- 3-[(2S)-1-Methyl-2-pyrrolidinyl]pyridine Synonym
- (-)-3-(1-Methyl-2-pyrrolidyl)pyridine Synonym
- l-Nicotine Synonym
- (-)-Nicotine Synonym
- Nicotin Synonym
- (S)-(-)-Nicotine Synonym
- (-)-β-Pyridyl-α-N-methylpyrrolidine Synonym
- Flux Maag Synonym
- XL All Insecticide Synonym
- L-Nicotine Synonym
- Nicotinell Synonym
- Nicoderm Synonym
- Niconil Synonym
- (S)-3-(1-Methyl-2-pyrrolidinyl)pyridine Synonym
- Nicorette Synonym
- (S)-Nicotine Synonym
- Nicopatch Synonym
- Nicotell TTS Synonym
- Habitrol Synonym
- Nicabate Synonym
- Nicolan Synonym
- Tabazur Synonym
- NSC 5065 Synonym
- Nicotrol Synonym
- (-)-(S)-Nicotine Synonym
- Exodus Synonym
- Nikofrenon Synonym
- Niquitin Synonym
- 3-[(2S)-1-Methylpyrrolidin-2-yl]pyridine 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 | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0097 g/cm3 @ 20 °C | CAS Common Chemistry | |
| 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/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNICXCGAKADSCV-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | -79 °C | CAS Common Chemistry |
| Name | (-)-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
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
Convert
Quick conversion
MW = 162.24 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2.
