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Molecule
Cyclohexanecarboxamide
CAS: 1122-56-1 · C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1122-56-1
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
1122-56-1
SMILES
N=C(O)C1CCCCC1
InChI Key
PNZXMIKHJXIPEK-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
Names and Synonyms
- Cyclohexanecarboxamide Synonym
- Cyclohexanecarboxamide Synonym
- Cyclohexylcarboxamide Synonym
- Hexahydrobenzamide Synonym
- NSC 16584 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.18700000000001 g/mol | RDKit | |
| 127.187 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PNZXMIKHJXIPEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-185 °C | CAS Common Chemistry |
| Name | Cyclohexanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.10197 | RDKit |
| 2.102 | RDKit | |
| Molar Refractivity | 36.9305 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 127.099714036 g/mol | RDKit |
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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140
120
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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.
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MW = 127.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
