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Molecule
2,2′-[(2-Nitro-1,4-Phenylene)Diimino]Bis[Ethanol]
CAS: 84041-77-0 · C10H15N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84041-77-0
- Molecular Formula
- C10H15N3O4
- Molecular Mass
- 241.25 g/mol
Identifiers
CAS Registry Number
84041-77-0
SMILES
O=[N+]([O-])c1cc(NCCO)ccc1NCCO
InChI Key
HWQZRURILVPDGN-UHFFFAOYSA-N
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
Names and Synonyms
- 2,2′-[(2-Nitro-1,4-Phenylene)Diimino]Bis[Ethanol] Systematic Name
- Ethanol, 2,2′-[(2-nitro-1,4-phenylene)diimino]bis- Synonym
- 2,2′-[(2-Nitro-1,4-phenylene)diimino]bis[ethanol] Synonym
- HC Violet BS Synonym
- Velsol Violet BS Synonym
- Covarine Purple W 5121 Synonym
- Violet 1.4D Synonym
- Jarocol Violet 1.4D Synonym
- 2,2′-((2-Nitro-1,4-phenylene)bis(azanediyl))diethanol Synonym
- 2-[4-(2-Hydroxyethylamino)-3-nitroanilino]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.25 g/mol | CAS Common Chemistry |
| 241.247 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 |
| 107.66 Ų | RDKit | |
| 102.82 Ų | chempirical lib | |
| LogP | 0.4031999999999997 | RDKit |
| 0.4032 | RDKit | |
| Molar Refractivity | 64.24740000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 241.10625596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 241.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N3O4.
