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Molecule
2,4-Dinitrosoresorcinol
CAS: 118-02-5 · C6H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118-02-5
- Molecular Formula
- C6H4N2O4
- Molecular Mass
- 168.11 g/mol
Identifiers
CAS Registry Number
118-02-5
SMILES
O=Nc1ccc(O)c(N=O)c1O
InChI Key
IBZJGOGLCABLDJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O4/c9-4-2-1-3(7-11)6(10)5(4)8-12/h1-2,9-10H
Names and Synonyms
- 2,4-Dinitrosoresorcinol Synonym
- 1,3-Benzenediol, 2,4-dinitroso- Synonym
- Resorcinol, 2,4-dinitroso- Synonym
- 2,4-Dinitroso-1,3-benzenediol Synonym
- 2,4-Dinitrosoresorcinol Synonym
- Rezad 33 Synonym
- 1,3-Dihydroxy-2,4-dinitrosobenzene Synonym
- 2,4-Dinitroso-1,3-dihydroxybenzene Synonym
- NSC 1541 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.10799999999998 g/mol | RDKit | |
| 168.108 g/mol | RDKit | |
| Canonical SMILES | O=NC1=CC=C(O)C(N=O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O4/c9-4-2-1-3(7-11)6(10)5(4)8-12/h1-2,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=IBZJGOGLCABLDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dinitrosoresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
| 99.32 Ų | RDKit | |
| LogP | 1.8936000000000002 | RDKit |
| 1.8936 | RDKit | |
| Molar Refractivity | 40.68160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 168.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O4.
