1,4-dinitrobenzene

C6H4N2O4 — CID 7492

IUPAC1,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChIKeyFYFDQJRXFWGIBS-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.50
Rot. Bonds2

About 1,4-dinitrobenzene

1,4-dinitrobenzene (PubChem CID 7492) has the molecular formula C6H4N2O4 and a molecular weight of 168.11 g/mol. Its IUPAC name is 1,4-dinitrobenzene.

Molecular Properties

Compound Name1,4-dinitrobenzene
PubChem CID7492
Molecular FormulaC6H4N2O4
Molecular Weight168.11 g/mol
Exact Mass168.02
IUPAC Name1,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChIKeyFYFDQJRXFWGIBS-UHFFFAOYSA-N
XLogP1.50
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,4-dinitrobenzene?
The IUPAC name of 1,4-dinitrobenzene (CID 7492) is 1,4-dinitrobenzene.
What is the SMILES notation for 1,4-dinitrobenzene?
The canonical SMILES for 1,4-dinitrobenzene is O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,4-dinitrobenzene?
The InChIKey is FYFDQJRXFWGIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H.
What are the key properties of 1,4-dinitrobenzene?
1,4-dinitrobenzene has a molecular weight of 168.11 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitrobenzene is sourced from PubChem (CID 7492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).