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Molecule
Strychnidin-10-One, Nitrate (1:1)
CAS: 66-32-0 · C21H23N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66-32-0
- Molecular Formula
- C21H23N3O5
- Molecular Mass
- 397.43 g/mol
Identifiers
CAS Registry Number
66-32-0
SMILES
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=[N+]([O-])O
InChI Key
PCGVPMHGSJFFTI-ZEYGOCRCSA-N
InChI
InChI=1S/C21H22N2O2.HNO3/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;2-1(3)4/h1-5,13,16-17,19-20H,6-11H2;(H,2,3,4)/t13-,16-,17-,19-,20-,21+;/m0./s1
Names and Synonyms
- Strychnidin-10-One, Nitrate (1:1) Synonym
- Strychnidin-10-one, nitrate (1:1) Synonym
- Strychnine, mononitrate Synonym
- Strychnidin-10-one, mononitrate 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
- Strychnine nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.43 g/mol | CAS Common Chemistry |
| 397.4310000000001 g/mol | RDKit | |
| 397.431 g/mol | RDKit | |
| Canonical SMILES | O=C1N2C=3C=CC=CC3C45CCN6CC7=CCOC(C1)C(C7CC64)C25.O=N(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O2.HNO3/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;2-1(3)4/h1-5,13,16-17,19-20H,6-11H2;(H,2,3,4)/t13-,16-,17-,19-,20-,21+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PCGVPMHGSJFFTI-ZEYGOCRCSA-N | CAS Common Chemistry |
| Melting Point | 295 °C | CAS Common Chemistry |
| Name | Strychnidin-10-one, nitrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.15 Ų | RDKit |
| 90.85 Ų | chempirical lib | |
| LogP | 1.7448 | RDKit |
| Molar Refractivity | 102.18990000000007 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 397.16377083599997 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.
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MW = 397.43 g/mol. Edit any field — others recompute live.
