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Molecule
1-Cyanoadamantane
CAS: 23074-42-2 · C11H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23074-42-2
- Molecular Formula
- C11H15N
- Molecular Mass
- 161.25 g/mol
Identifiers
CAS Registry Number
23074-42-2
SMILES
N#CC12CC3CC(CC(C3)C1)C2
InChI Key
FQFZASRJFRAEIH-UHFFFAOYSA-N
InChI
InChI=1S/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
Names and Synonyms
- 1-Cyanoadamantane Systematic Name
- Tricyclo[3.3.1.13,7]decane-1-carbonitrile Synonym
- 1-Adamantanecarbonitrile Synonym
- 1-Adamantylnitrile Synonym
- 1-Cyanoadamantane Synonym
- 1-Adamantyl cyanide Synonym
- 1-Adamantane carboxylic acid nitrile Synonym
- NSC 137842 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.25 g/mol | CAS Common Chemistry |
| 161.24799999999993 g/mol | RDKit | |
| 161.248 g/mol | RDKit | |
| Canonical SMILES | N#CC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FQFZASRJFRAEIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-187 °C | CAS Common Chemistry |
| Name | 1-Cyanoadamantane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.7263800000000007 | RDKit |
| 2.7264 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 46.218000000000025 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 161.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 161.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15N.
