2,5-dinitrobenzene-1,3-diol

C6H4N2O6 — CID 89183388

IUPAC2,5-dinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1
InChIInChI=1S/C6H4N2O6/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2,9-10H
InChIKeyQJQWGNIPQSFXQF-UHFFFAOYSA-N
MW200.11 g/mol
LogP0.91
Rot. Bonds2

About 2,5-dinitrobenzene-1,3-diol

2,5-dinitrobenzene-1,3-diol (PubChem CID 89183388) has the molecular formula C6H4N2O6 and a molecular weight of 200.11 g/mol. Its IUPAC name is 2,5-dinitrobenzene-1,3-diol.

Molecular Properties

Compound Name2,5-dinitrobenzene-1,3-diol
PubChem CID89183388
Molecular FormulaC6H4N2O6
Molecular Weight200.11 g/mol
Exact Mass200.01
IUPAC Name2,5-dinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1
InChIInChI=1S/C6H4N2O6/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2,9-10H
InChIKeyQJQWGNIPQSFXQF-UHFFFAOYSA-N
XLogP0.91
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitrobenzene-1,2,3-triol
CID 19910425
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
tris(3,5-dinitrophenol);samarium
CID 10818480
3-methanidyl-5-nitrobenzene-1,2-diol;yttrium
CID 59594855
2-chloro-3-methyl-5-nitrophenol
CID 119016327
CID 158436799
CID 158436799
5-amino-2,3,4-trinitrophenol
CID 174982117
CID 159716735
CID 159716735
CID 175833655
CID 175833655
3-(3-hydroxy-5-nitrophenyl)-5-nitrophenol
CID 139845481
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
cobalt;2,4,6-trinitrophenol
CID 88826081

Frequently Asked Questions

What is the IUPAC name of 2,5-dinitrobenzene-1,3-diol?
The IUPAC name of 2,5-dinitrobenzene-1,3-diol (CID 89183388) is 2,5-dinitrobenzene-1,3-diol.
What is the SMILES notation for 2,5-dinitrobenzene-1,3-diol?
The canonical SMILES for 2,5-dinitrobenzene-1,3-diol is O=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1.
What is the InChIKey of 2,5-dinitrobenzene-1,3-diol?
The InChIKey is QJQWGNIPQSFXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O6/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2,9-10H.
What are the key properties of 2,5-dinitrobenzene-1,3-diol?
2,5-dinitrobenzene-1,3-diol has a molecular weight of 200.11 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitrobenzene-1,3-diol is sourced from PubChem (CID 89183388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).