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Molecule
Strychnine
CAS: 57-24-9 · C21H22N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-24-9
- Molecular Formula
- C21H22N2O2
- Molecular Mass
- 334.42 g/mol
Identifiers
CAS Registry Number
57-24-9
SMILES
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChI Key
QMGVPVSNSZLJIA-FVWCLLPLSA-N
InChI
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
Names and Synonyms
- Strychnine Synonym
- Strychnidin-10-one Synonym
- Strychnine Synonym
- 4,6-Methano-6H,14H-indolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline, strychnidin-10-one deriv. Synonym
- Strychnin Synonym
- (-)-Strychnine Synonym
- NSC 5365 Synonym
- Certox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.42 g/mol | CAS Common Chemistry |
| 334.41900000000004 g/mol | RDKit | |
| 334.419 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.36 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Strychnine | CAS Common Chemistry |
| Canonical SMILES | O=C1N2C=3C=CC=CC3C45CCN6CC7=CCOC(C1)C(C7CC64)C25 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMGVPVSNSZLJIA-FVWCLLPLSA-N | CAS Common Chemistry |
| Melting Point | 287 °C | CAS Common Chemistry |
| Name | Strychnine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.78 Ų | RDKit |
| 32.32 Ų | chempirical lib | |
| LogP | 2.0925000000000002 | RDKit |
| 2.0925 | RDKit | |
| Molar Refractivity | 93.40900000000005 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 334.168127944 g/mol | RDKit |
| Boiling Point | 270 °C @ 5 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 = 334.42 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
