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Molecule
Cyclohexyl Isocyanide
CAS: 931-53-3 · C7H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 931-53-3
- Molecular Formula
- C7H11N
- Molecular Mass
- 109.17 g/mol
Identifiers
CAS Registry Number
931-53-3
SMILES
[C-]#[N+]C1CCCCC1
InChI Key
XYZMOVWWVXBHDP-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
Names and Synonyms
- Cyclohexyl Isocyanide Synonym
- Cyclohexane, isocyano- Synonym
- Cyclohexyl isocyanide Synonym
- Isocyanocyclohexane Synonym
- Cyclohexyl isonitrile Synonym
- Cyclohexaneisonitrile Synonym
- 1-Cyclohexyl isonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.17 g/mol | CAS Common Chemistry |
| 109.17200000000001 g/mol | RDKit | |
| 109.172 g/mol | RDKit | |
| Canonical SMILES | [C-]#[N+]C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XYZMOVWWVXBHDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexyl isocyanide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 2.23839 | RDKit |
| 2.2384 | RDKit | |
| Molar Refractivity | 33.47499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 109.08914935199999 g/mol | RDKit |
| Boiling Point | 56-58 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 109.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11N.
