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Molecule
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
Identifiers
CAS Registry Number
5511-18-2
SMILES
N=C(O)C12CC3CC(CC(C3)C1)C2
InChI Key
CKBZJTAMRPPVSR-UHFFFAOYSA-N
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)
Names and Synonyms
- Tricyclo[3.3.1.13,7]Decane-1-Carboxamide Systematic Name
- Tricyclo[3.3.1.13,7]decane-1-carboxamide Synonym
- 1-Adamantanecarboxamide Synonym
- Adamantan-1-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.26 g/mol | CAS Common Chemistry |
| 179.26299999999995 g/mol | RDKit | |
| 179.263 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 |
| 2.7381 | RDKit | |
| 2.85 | chempirical lib | |
| Molar Refractivity | 50.96050000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 179.131014164 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 = 179.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17NO.
