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Molecule
2-[2-[4-[(2-Cyanoethyl)Ethylamino]Phenyl]Diazenyl]-5-Nitrobenzonitrile
CAS: 16889-10-4 · C18H16N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16889-10-4
- Molecular Formula
- C18H16N6O2
- Molecular Mass
- 348.37 g/mol
Identifiers
CAS Registry Number
16889-10-4
SMILES
CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1
InChI Key
QEORVDCGZONWCJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N6O2/c1-2-23(11-3-10-19)16-6-4-15(5-7-16)21-22-18-9-8-17(24(25)26)12-14(18)13-20/h4-9,12H,2-3,11H2,1H3
Names and Synonyms
- 2-[2-[4-[(2-Cyanoethyl)Ethylamino]Phenyl]Diazenyl]-5-Nitrobenzonitrile Systematic Name
- Disperse Ruby Red GFL Synonym
- Benzonitrile, 2-[2-[4-[(2-cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitro- Synonym
- Benzonitrile, 2-[[p-[(2-cyanoethyl)ethylamino]phenyl]azo]-5-nitro- Synonym
- Benzonitrile, 2-[[4-[(2-cyanoethyl)ethylamino]phenyl]azo]-5-nitro- Synonym
- 2-[2-[4-[(2-Cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitrobenzonitrile Synonym
- 2-Cyano-4-nitro-4′-(ethyl-2-cyanoethylamino)azobenzene Synonym
- Celliton Red GFL Synonym
- C.I. Disperse Red 73 Synonym
- Palanil Rubine FL Synonym
- Foron Rubine SE-GFL Synonym
- Artisil Rubine GFL Synonym
- Disperse Red 73 Synonym
- Tersetile Rubine RL Synonym
- Ostacet Rubine SE-LB Synonym
- Fantagen Rubine RL Synonym
- Dianix Rubine FG-SE Synonym
- Sumikaron Rubine SE-GL Synonym
- Kayalon Polyester Rubine GL-SE Synonym
- Synten Rubine P-GL Synonym
- Disperse Rubine GFL Synonym
- Miketon Polyester Rubine GL Synonym
- Kayalon Polyester Rubine GL-SE 200 Synonym
- Disperse Red SE-GFL Synonym
- Disperse Red SE 4RB Synonym
- Cbene Rubine GFL Synonym
- Disperse Rubine SE-GFL Synonym
- Rubine GFL Synonym
- Samaron Red HBL 150 Synonym
- Samaron Red HBL Synonym
- Foron Rubine RD-GFL Synonym
- Disperse Scarlet SE-GFL Synonym
- Disperse Rubine SE-GFL 200 Synonym
- Rubine SE/GFL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.37 g/mol | CAS Common Chemistry |
| 348.3660000000001 g/mol | RDKit | |
| 348.366 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2)N(CC)CCC#N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N6O2/c1-2-23(11-3-10-19)16-6-4-15(5-7-16)21-22-18-9-8-17(24(25)26)12-14(18)13-20/h4-9,12H,2-3,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QEORVDCGZONWCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C @ Solvent: 1,4-Dioxane | CAS Common Chemistry |
| Name | 2-[2-[4-[(2-Cyanoethyl)ethylamino]phenyl]diazenyl]-5-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.68 Ų | RDKit |
| LogP | 4.621860000000004 | RDKit |
| 4.6219 | RDKit | |
| Molar Refractivity | 96.54640000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 348.133473752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 348.37 g/mol. Edit any field — others recompute live.
