1,2,4-trichloro-5-nitrobenzene

C6H2Cl3NO2 — CID 6983

IUPAC1,2,4-trichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
InChIKeyIBRBMZRLVYKVRF-UHFFFAOYSA-N
MW226.45 g/mol
LogP3.56
Rot. Bonds1

About 1,2,4-trichloro-5-nitrobenzene

1,2,4-trichloro-5-nitrobenzene (PubChem CID 6983) has the molecular formula C6H2Cl3NO2 and a molecular weight of 226.45 g/mol. Its IUPAC name is 1,2,4-trichloro-5-nitrobenzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-nitrobenzene
PubChem CID6983
Molecular FormulaC6H2Cl3NO2
Molecular Weight226.45 g/mol
Exact Mass224.92
IUPAC Name1,2,4-trichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
InChIKeyIBRBMZRLVYKVRF-UHFFFAOYSA-N
XLogP3.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-5-nitrobenzene?
The IUPAC name of 1,2,4-trichloro-5-nitrobenzene (CID 6983) is 1,2,4-trichloro-5-nitrobenzene.
What is the SMILES notation for 1,2,4-trichloro-5-nitrobenzene?
The canonical SMILES for 1,2,4-trichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-nitrobenzene?
The InChIKey is IBRBMZRLVYKVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H.
What are the key properties of 1,2,4-trichloro-5-nitrobenzene?
1,2,4-trichloro-5-nitrobenzene has a molecular weight of 226.45 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-nitrobenzene is sourced from PubChem (CID 6983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).