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Tricyclo[3.3.1.13,7]Decane-1-Carboxamide
CAS: 5511-18-2 | C11H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5511-18-2
Molecular Formula:
C11H17NO
Molecular Mass:
179.26 g/mol
Names and Synonyms:
Tricyclo[3.3.1.13,7]Decane-1-Carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide
1-Adamantanecarboxamide
Adamantan-1-carboxamide
Identifiers:
SMILES:
N=C(O)C12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C11H17NO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13)
Key Properties
Melting Point
119-120 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.26 g/mol | CAS Common Chemistry |
| 179.26299999999995 g/mol | RDKit | |
| 179.131014164 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CKBZJTAMRPPVSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Tricyclo[3.3.1.13,7]decane-1-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.7380700000000013 | RDKit |
| Molar Refractivity | 50.96050000000003 | RDKit |
