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Molecule
Cytisine
CAS: 485-35-8 · C11H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 485-35-8
- Molecular Formula
- C11H14N2O
- Molecular Mass
- 190.25 g/mol
Identifiers
CAS Registry Number
485-35-8
SMILES
O=c1cccc2n1CC1CNCC2C1
InChI Key
ANJTVLIZGCUXLD-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
Names and Synonyms
- Cytisine Synonym
- 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)- Synonym
- Cytisine Synonym
- 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R)- Synonym
- (1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one Synonym
- Baptitoxin Synonym
- Baptitoxine Synonym
- Cytiton Synonym
- Cytitone Synonym
- Sophorine Synonym
- Ulexine Synonym
- Tabex Synonym
- Ulexin Synonym
- Laburnin Synonym
- Sophorin Synonym
- (-)-Cytisine Synonym
- Cytisin Synonym
- Tsitafat Synonym
- Cytisinicline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.25 g/mol | CAS Common Chemistry |
| 190.24599999999998 g/mol | RDKit | |
| 190.246 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC=C2N1CC3CNCC2C3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ANJTVLIZGCUXLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | Cytisine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.03 Ų | RDKit |
| LogP | 0.5549999999999999 | RDKit |
| 0.555 | RDKit | |
| Molar Refractivity | 54.41970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 190.110613068 g/mol | RDKit |
| Boiling Point | 218 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 190.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O.
