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Molecule
Hc Orange 1
CAS: 54381-08-7 · C12H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54381-08-7
- Molecular Formula
- C12H10N2O3
- Molecular Mass
- 230.22 g/mol
Identifiers
CAS Registry Number
54381-08-7
SMILES
O=[N+]([O-])c1ccccc1Nc1ccc(O)cc1
InChI Key
HSDSBIUUVWRHTM-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O3/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(16)17/h1-8,13,15H
Names and Synonyms
- Hc Orange 1 Common Name
- Phenol, 4-[(2-nitrophenyl)amino]- Synonym
- 4-[(2-Nitrophenyl)amino]phenol Synonym
- 4′-Hydroxy-2-nitrodiphenylamine Synonym
- N-(4-Hydroxyphenyl)-2-nitroaniline Synonym
- HC Orange No. 1 Synonym
- HC Orange 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.22 g/mol | CAS Common Chemistry |
| 230.22299999999998 g/mol | RDKit | |
| 230.223 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1NC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O3/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(16)17/h1-8,13,15H | CAS Common Chemistry |
| InChI Key | InChIKey=HSDSBIUUVWRHTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | HC Orange 1 | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.4 Ų | RDKit |
| 70.56 Ų | chempirical lib | |
| LogP | 3.0440000000000005 | RDKit |
| 3.044 | RDKit | |
| Molar Refractivity | 64.48590000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
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MW = 230.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N2O3.
