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Molecule
Dizocilpine
CAS: 77086-21-6 · C16H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77086-21-6
- Molecular Formula
- C16H15N
- Molecular Mass
- 221.30 g/mol
Identifiers
CAS Registry Number
77086-21-6
SMILES
C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChI Key
LBOJYSIDWZQNJS-CVEARBPZSA-N
InChI
InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1
Names and Synonyms
- Dizocilpine Synonym
- 5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S,10R)- Synonym
- 5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S)- Synonym
- (5S,10R)-10,11-Dihydro-5-methyl-5H-dibenzo[a,d]cyclohepten-5,10-imine Synonym
- Dizocilpine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.303 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)CC3NC2(C=4C=CC=CC43)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LBOJYSIDWZQNJS-CVEARBPZSA-N | CAS Common Chemistry |
| Melting Point | 68.75 °C | CAS Common Chemistry |
| Name | Dizocilpine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.150500000000002 | RDKit |
| 3.1505 | RDKit | |
| 3.0 | chempirical lib | |
| Molar Refractivity | 68.91870000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 221.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 221.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15N.
