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Molecule
3-Amino-2-Cyclohexen-1-One
CAS: 5220-49-5 · C6H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5220-49-5
- Molecular Formula
- C6H9NO
- Molecular Mass
- 111.14 g/mol
Identifiers
CAS Registry Number
5220-49-5
SMILES
NC1=CC(=O)CCC1
InChI Key
ZZMRPOAHZITKBV-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2
Names and Synonyms
- 3-Amino-2-Cyclohexen-1-One Systematic Name
- 2-Cyclohexen-1-one, 3-amino- Synonym
- 3-Amino-2-cyclohexen-1-one Synonym
- 3-Amino-2-cyclohexene-1-one Synonym
- NSC 106700 Synonym
- 3-Aminocyclohex-2-en-1-one Synonym
- 1-Amino-3-oxo-1-cyclohexene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.14 g/mol | CAS Common Chemistry |
| 111.144 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(N)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZMRPOAHZITKBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-131 °C @ Solvent: Acetone, Water | CAS Common Chemistry |
| Name | 3-Amino-2-cyclohexen-1-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 0.5820000000000001 | RDKit |
| 0.582 | RDKit | |
| Molar Refractivity | 31.128399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 111.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 111.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO.
