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Molecule
Nioxime
CAS: 492-99-9 · C6H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 492-99-9
- Molecular Formula
- C6H10N2O2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
492-99-9
SMILES
ON=C1CCCCC1=NO
InChI Key
CUNNCKOPAWXYDX-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2
Names and Synonyms
- Nioxime Common Name
- 1,2-Cyclohexanedione, 1,2-dioxime Synonym
- 1,2-Cyclohexanedione, dioxime Synonym
- Nioxime Synonym
- 1,2-Bis(hydroxyimino)cyclohexane Synonym
- Nioxim Synonym
- Nyoxime Synonym
- NSC 4076 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.15800000000002 g/mol | RDKit | |
| 142.158 g/mol | RDKit | |
| Canonical SMILES | ON=C1C(=NO)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CUNNCKOPAWXYDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | Nioxime | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 1.2208 | RDKit |
| Molar Refractivity | 36.911 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 142.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 142.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O2.
