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Molecule
Hc Yellow 4
CAS: 59820-43-8 · C10H14N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59820-43-8
- Molecular Formula
- C10H14N2O5
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
59820-43-8
SMILES
O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1
InChI Key
PNENOUKIPPERMY-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2
Names and Synonyms
- Hc Yellow 4 Synonym
- Ethanol, 2-[[2-(2-hydroxyethoxy)-4-nitrophenyl]amino]- Synonym
- 2-[[2-(2-Hydroxyethoxy)-4-nitrophenyl]amino]ethanol Synonym
- 2-[3-Nitro-6-(β-hydroxyethylamino)phenoxy]ethanol Synonym
- HC Yellow No. 4 Synonym
- HC Yellow 4 Synonym
- Colorex HCY 4 Synonym
- 2-[2-(2-Hydroxyethoxy)-4-nitroanilino]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 242.23099999999997 g/mol | RDKit | |
| 242.231 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(NCCO)C(OCCO)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PNENOUKIPPERMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | HC Yellow 4 | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.86000000000001 Ų | RDKit |
| 104.86 Ų | RDKit | |
| 100.02 Ų | chempirical lib | |
| LogP | 0.37009999999999993 | RDKit |
| 0.3701 | RDKit | |
| Molar Refractivity | 61.25270000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 242.090271548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O5.
