3,5-dinitrobenzene-1,2-diol

C6H4N2O6 — CID 3870203

IUPAC3,5-dinitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
InChIKeyVDCDWNDTNSWDFJ-UHFFFAOYSA-N
MW200.11 g/mol
LogP0.91
Rot. Bonds2

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

3,5-dinitrobenzene-1,2-diol (PubChem CID 3870203) has the molecular formula C6H4N2O6 and a molecular weight of 200.11 g/mol. Its IUPAC name is 3,5-dinitrobenzene-1,2-diol.

Molecular Properties

Compound Name3,5-dinitrobenzene-1,2-diol
PubChem CID3870203
Molecular FormulaC6H4N2O6
Molecular Weight200.11 g/mol
Exact Mass200.01
IUPAC Name3,5-dinitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
InChIKeyVDCDWNDTNSWDFJ-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzene-1,2-diol?
The IUPAC name of 3,5-dinitrobenzene-1,2-diol (CID 3870203) is 3,5-dinitrobenzene-1,2-diol.
What is the SMILES notation for 3,5-dinitrobenzene-1,2-diol?
The canonical SMILES for 3,5-dinitrobenzene-1,2-diol is O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzene-1,2-diol?
The InChIKey is VDCDWNDTNSWDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H.
What are the key properties of 3,5-dinitrobenzene-1,2-diol?
3,5-dinitrobenzene-1,2-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 3,5-dinitrobenzene-1,2-diol is sourced from PubChem (CID 3870203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).