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Molecule
4,6-Dinitroresorcinol
CAS: 616-74-0 · C6H4N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-74-0
- Molecular Formula
- C6H4N2O6
- Molecular Mass
- 200.11 g/mol
Identifiers
CAS Registry Number
616-74-0
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)cc1O
InChI Key
MBXIRNHACKAGPA-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O6/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,9-10H
Names and Synonyms
- 4,6-Dinitroresorcinol Synonym
- 1,3-Benzenediol, 4,6-dinitro- Synonym
- Resorcinol, 4,6-dinitro- Synonym
- 4,6-Dinitro-1,3-benzenediol Synonym
- 4,6-Dinitroresorcinol Synonym
- 3-Hydroxy-4,6-dinitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.11 g/mol | CAS Common Chemistry |
| 200.106 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=CC1O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O6/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=MBXIRNHACKAGPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213 °C | CAS Common Chemistry |
| Name | 4,6-Dinitroresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.74000000000001 Ų | RDKit |
| 126.74 Ų | RDKit | |
| 117.06 Ų | chempirical lib | |
| LogP | 0.9141999999999997 | RDKit |
| 0.9142 | RDKit | |
| Molar Refractivity | 43.08040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.006935848 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 = 200.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O6.
