1,2,4-trichloro-3,5-dinitrobenzene

C6HCl3N2O4 — CID 17584

IUPAC1,2,4-trichloro-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6HCl3N2O4/c7-2-1-3(10(12)13)5(9)6(4(2)8)11(14)15/h1H
InChIKeyOFMRACCIIIDSDN-UHFFFAOYSA-N
MW271.44 g/mol
LogP3.46
Rot. Bonds2

About 1,2,4-trichloro-3,5-dinitrobenzene

1,2,4-trichloro-3,5-dinitrobenzene (PubChem CID 17584) has the molecular formula C6HCl3N2O4 and a molecular weight of 271.44 g/mol. Its IUPAC name is 1,2,4-trichloro-3,5-dinitrobenzene.

Molecular Properties

Compound Name1,2,4-trichloro-3,5-dinitrobenzene
PubChem CID17584
Molecular FormulaC6HCl3N2O4
Molecular Weight271.44 g/mol
Exact Mass269.90
IUPAC Name1,2,4-trichloro-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C6HCl3N2O4/c7-2-1-3(10(12)13)5(9)6(4(2)8)11(14)15/h1H
InChIKeyOFMRACCIIIDSDN-UHFFFAOYSA-N
XLogP3.46
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 1,2,4-trichloro-3,5-dinitrobenzene?
The IUPAC name of 1,2,4-trichloro-3,5-dinitrobenzene (CID 17584) is 1,2,4-trichloro-3,5-dinitrobenzene.
What is the SMILES notation for 1,2,4-trichloro-3,5-dinitrobenzene?
The canonical SMILES for 1,2,4-trichloro-3,5-dinitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1,2,4-trichloro-3,5-dinitrobenzene?
The InChIKey is OFMRACCIIIDSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl3N2O4/c7-2-1-3(10(12)13)5(9)6(4(2)8)11(14)15/h1H.
What are the key properties of 1,2,4-trichloro-3,5-dinitrobenzene?
1,2,4-trichloro-3,5-dinitrobenzene has a molecular weight of 271.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-3,5-dinitrobenzene is sourced from PubChem (CID 17584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).