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2,6-Bis(4′-Azidobenzylidene)-4-Methylcyclohexanone
CAS: 5284-79-7 | C21H18N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5284-79-7
Molecular Formula:
C21H18N6O
Molecular Mass:
370.42 g/mol
Names and Synonyms:
2,6-Bis(4′-Azidobenzylidene)-4-Methylcyclohexanone
Cyclohexanone, 2,6-bis[(4-azidophenyl)methylene]-4-methyl-
Cyclohexanone, 2,6-bis(p-azidobenzylidene)-4-methyl-
2,6-Bis[(4-azidophenyl)methylene]-4-methylcyclohexanone
1,3-Bis(p-azidobenzylidene)-5-methylcyclohexan-2-one
2,6-Bis(4-azidobenzylidene)-4-methylcyclohexanone
2,6-Bis(4′-azidobenzal)-4-methylcyclohexanone
2,6-Bis(p-azidobenzylidene)-4-methylcyclohexanone
2,6-Bis(4-azidobenzal)-4-methylcyclohexanone
2,6-Bis(p-azidobenzal)-4-methylcyclohexanone
2,6-Di(4-azidobenzylidene)-4-methylcyclohexanone
2,6-Bis(4′-azidobenzylidene)-4-methylcyclohexanone
4-Methyl-2,6-bis(4′-azidobenzylidene)cyclohexan-1-one
A 016
BAC-M (light absorber)
2,6-Bis(4-azidobenzylidene)-4-methylcyclohexan-1-one
Identifiers:
SMILES:
CC1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1
InChI:
InChI=1S/C21H18N6O/c1-14-10-17(12-15-2-6-19(7-3-15)24-26-22)21(28)18(11-14)13-16-4-8-20(9-5-16)25-27-23/h2-9,12-14H,10-11H2,1H3
Key Properties
Melting Point
121 °C @ Solvent: Benzene, Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.42 g/mol | CAS Common Chemistry |
| 370.41600000000005 g/mol | RDKit | |
| 370.15420919600007 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NC1=CC=C(C=C1)C=C2C(=O)C(=CC3=CC=C(N=[N+]=[N-])C=C3)CC(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18N6O/c1-14-10-17(12-15-2-6-19(7-3-15)24-26-22)21(28)18(11-14)13-16-4-8-20(9-5-16)25-27-23/h2-9,12-14H,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLIWQXBKMZNZNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C @ Solvent: Benzene, Ethanol | CAS Common Chemistry |
| Name | 2,6-Bis(4′-azidobenzylidene)-4-methylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.59000000000002 Ų | RDKit |
| LogP | 7.036200000000005 | RDKit |
| Molar Refractivity | 109.855 | RDKit |
