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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
Names and Synonyms:
2,4-Dinitrosoresorcinol
1,3-Benzenediol, 2,4-dinitroso-
Resorcinol, 2,4-dinitroso-
2,4-Dinitroso-1,3-benzenediol
2,4-Dinitrosoresorcinol
Rezad 33
1,3-Dihydroxy-2,4-dinitrosobenzene
2,4-Dinitroso-1,3-dihydroxybenzene
NSC 1541
Identifiers:
SMILES:
O=Nc1ccc(O)c(N=O)c1O
InChI:
InChI=1S/C6H4N2O4/c9-4-2-1-3(7-11)6(10)5(4)8-12/h1-2,9-10H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.10799999999998 g/mol | RDKit | |
| 168.017106608 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 |
| LogP | 1.8936000000000002 | RDKit |
| Molar Refractivity | 40.68160000000001 | RDKit |
