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Molecule
Hc Red 1
CAS: 2784-89-6 · C12H11N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2784-89-6
- Molecular Formula
- C12H11N3O2
- Molecular Mass
- 229.24 g/mol
Identifiers
CAS Registry Number
2784-89-6
SMILES
Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChI Key
WHJNKCNHEVCICH-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2
Names and Synonyms
- Hc Red 1 Common Name
- 1,4-Benzenediamine, 2-nitro-N1-phenyl- Synonym
- p-Phenylenediamine, 2-nitro-N1-phenyl- Synonym
- 2-Nitro-N1-phenyl-1,4-benzenediamine Synonym
- 2-Nitro-4-amino-N-phenylaniline Synonym
- 1-Anilino-4-amino-2-nitrobenzene Synonym
- 4-Amino-2-nitrodiphenylamine Synonym
- HC Red No. 1 Synonym
- HC Red 1 Synonym
- 2-Nitro-1-N-phenylbenzene-1,4-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.24 g/mol | CAS Common Chemistry |
| 229.239 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC=C1NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WHJNKCNHEVCICH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-231 °C | CAS Common Chemistry |
| Name | HC Red 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 | 81.19 Ų | RDKit |
| 76.35 Ų | chempirical lib | |
| LogP | 2.920600000000001 | RDKit |
| 2.9206 | RDKit | |
| Molar Refractivity | 67.2335 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.085126592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 229.24 g/mol. Edit any field — others recompute live.
