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Molecule
Varenicline
CAS: 249296-44-4 · C13H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 249296-44-4
- Molecular Formula
- C13H13N3
- Molecular Mass
- 211.27 g/mol
Identifiers
CAS Registry Number
249296-44-4
SMILES
c1cnc2cc3c(cc2n1)C1CNCC3C1
InChI Key
JQSHBVHOMNKWFT-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
Names and Synonyms
- Varenicline Synonym
- 6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro- Synonym
- 7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino[2,3-h][3]benzazepine Synonym
- CP 526555 Synonym
- Varenicline Synonym
- Chantix Synonym
- Champix Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.27 g/mol | CAS Common Chemistry |
| 211.26799999999994 g/mol | RDKit | |
| 211.268 g/mol | RDKit | |
| Canonical SMILES | N1=CC=NC2=CC3=C(C=C12)C4CNCC3C4 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JQSHBVHOMNKWFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.5 °C | CAS Common Chemistry |
| Name | Varenicline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.81 Ų | RDKit |
| 36.75 Ų | chempirical lib | |
| LogP | 1.8038999999999998 | RDKit |
| 1.8039 | RDKit | |
| Molar Refractivity | 62.50670000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 211.110947416 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 |
|---|
200 ppm
180
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0 ppm
| 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 = 211.27 g/mol. Edit any field — others recompute live.
