4,6-dinitrobenzene-1,2,3-triol

C6H4N2O7 — CID 4529307

IUPAC4,6-dinitrobenzene-1,2,3-triol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(O)c1O
InChIInChI=1S/C6H4N2O7/c9-4-2(7(12)13)1-3(8(14)15)5(10)6(4)11/h1,9-11H
InChIKeyJJPIRJNQXIJGPL-UHFFFAOYSA-N
MW216.10 g/mol
LogP0.62
Rot. Bonds2

About 4,6-dinitrobenzene-1,2,3-triol

4,6-dinitrobenzene-1,2,3-triol (PubChem CID 4529307) has the molecular formula C6H4N2O7 and a molecular weight of 216.10 g/mol. Its IUPAC name is 4,6-dinitrobenzene-1,2,3-triol.

Molecular Properties

Compound Name4,6-dinitrobenzene-1,2,3-triol
PubChem CID4529307
Molecular FormulaC6H4N2O7
Molecular Weight216.10 g/mol
Exact Mass216.00
IUPAC Name4,6-dinitrobenzene-1,2,3-triol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(O)c1O
InChIInChI=1S/C6H4N2O7/c9-4-2(7(12)13)1-3(8(14)15)5(10)6(4)11/h1,9-11H
InChIKeyJJPIRJNQXIJGPL-UHFFFAOYSA-N
XLogP0.62
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.10
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4,6-dinitrobenzene-1,2,3-triol?
The IUPAC name of 4,6-dinitrobenzene-1,2,3-triol (CID 4529307) is 4,6-dinitrobenzene-1,2,3-triol.
What is the SMILES notation for 4,6-dinitrobenzene-1,2,3-triol?
The canonical SMILES for 4,6-dinitrobenzene-1,2,3-triol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(O)c1O.
What is the InChIKey of 4,6-dinitrobenzene-1,2,3-triol?
The InChIKey is JJPIRJNQXIJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O7/c9-4-2(7(12)13)1-3(8(14)15)5(10)6(4)11/h1,9-11H.
What are the key properties of 4,6-dinitrobenzene-1,2,3-triol?
4,6-dinitrobenzene-1,2,3-triol has a molecular weight of 216.10 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitrobenzene-1,2,3-triol is sourced from PubChem (CID 4529307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).