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Molecule
2,6-Bis(4′-Azidobenzylidene)-4-Methylcyclohexanone
CAS: 5284-79-7 · C21H18N6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5284-79-7
- Molecular Formula
- C21H18N6O
- Molecular Mass
- 370.42 g/mol
Identifiers
CAS Registry Number
5284-79-7
SMILES
CC1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1
InChI Key
MLIWQXBKMZNZNF-UHFFFAOYSA-N
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
Names and Synonyms
- 2,6-Bis(4′-Azidobenzylidene)-4-Methylcyclohexanone Synonym
- Cyclohexanone, 2,6-bis[(4-azidophenyl)methylene]-4-methyl- Synonym
- Cyclohexanone, 2,6-bis(p-azidobenzylidene)-4-methyl- Synonym
- 2,6-Bis[(4-azidophenyl)methylene]-4-methylcyclohexanone Synonym
- 1,3-Bis(p-azidobenzylidene)-5-methylcyclohexan-2-one Synonym
- 2,6-Bis(4-azidobenzylidene)-4-methylcyclohexanone Synonym
- 2,6-Bis(4′-azidobenzal)-4-methylcyclohexanone Synonym
- 2,6-Bis(p-azidobenzylidene)-4-methylcyclohexanone Synonym
- 2,6-Bis(4-azidobenzal)-4-methylcyclohexanone Synonym
- 2,6-Bis(p-azidobenzal)-4-methylcyclohexanone Synonym
- 2,6-Di(4-azidobenzylidene)-4-methylcyclohexanone Synonym
- 2,6-Bis(4′-azidobenzylidene)-4-methylcyclohexanone Synonym
- 4-Methyl-2,6-bis(4′-azidobenzylidene)cyclohexan-1-one Synonym
- A 016 Synonym
- BAC-M (light absorber) Synonym
- 2,6-Bis(4-azidobenzylidene)-4-methylcyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.42 g/mol | CAS Common Chemistry |
| 370.41600000000005 g/mol | RDKit | |
| 370.416 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 |
| 114.59 Ų | RDKit | |
| 114.09 Ų | chempirical lib | |
| LogP | 7.036200000000005 | RDKit |
| 7.0362 | RDKit | |
| Molar Refractivity | 109.855 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 370.15420919600007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 370.42 g/mol. Edit any field — others recompute live.
