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2,2′-[(2-Nitro-1,4-Phenylene)Diimino]Bis[Ethanol]
CAS: 84041-77-0 | C10H15N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84041-77-0
Molecular Formula:
C10H15N3O4
Molecular Mass:
241.25 g/mol
Names and Synonyms:
2,2′-[(2-Nitro-1,4-Phenylene)Diimino]Bis[Ethanol]
Ethanol, 2,2′-[(2-nitro-1,4-phenylene)diimino]bis-
2,2′-[(2-Nitro-1,4-phenylene)diimino]bis[ethanol]
HC Violet BS
Velsol Violet BS
Covarine Purple W 5121
Violet 1.4D
Jarocol Violet 1.4D
2,2′-((2-Nitro-1,4-phenylene)bis(azanediyl))diethanol
2-[4-(2-Hydroxyethylamino)-3-nitroanilino]ethanol
Identifiers:
SMILES:
O=[N+]([O-])c1cc(NCCO)ccc1NCCO
InChI:
InChI=1S/C10H15N3O4/c14-5-3-11-8-1-2-9(12-4-6-15)10(7-8)13(16)17/h1-2,7,11-12,14-15H,3-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.25 g/mol | CAS Common Chemistry |
| 241.247 g/mol | RDKit | |
| 241.10625596 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1NCCO)NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3O4/c14-5-3-11-8-1-2-9(12-4-6-15)10(7-8)13(16)17/h1-2,7,11-12,14-15H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HWQZRURILVPDGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-[(2-Nitro-1,4-phenylene)diimino]bis[ethanol] | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.66000000000001 Ų | RDKit |
| LogP | 0.4031999999999997 | RDKit |
| Molar Refractivity | 64.24740000000003 | RDKit |
