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1-Cyanoadamantane
CAS: 23074-42-2 | C11H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23074-42-2
Molecular Formula:
C11H15N
Molecular Mass:
161.25 g/mol
Names and Synonyms:
1-Cyanoadamantane
Tricyclo[3.3.1.13,7]decane-1-carbonitrile
1-Adamantanecarbonitrile
1-Adamantylnitrile
1-Cyanoadamantane
1-Adamantyl cyanide
1-Adamantane carboxylic acid nitrile
NSC 137842
Identifiers:
SMILES:
N#CC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
Key Properties
Melting Point
184-187 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.25 g/mol | CAS Common Chemistry |
| 161.24799999999993 g/mol | RDKit | |
| 161.12044948 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 |
| Molar Refractivity | 46.218000000000025 | RDKit |
