1,2,4,5-tetrachloro-3-nitrobenzene

C6HCl4NO2 — CID 8330

IUPAC1,2,4,5-tetrachloro-3-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
InChIKeyXQTLDIFVVHJORV-UHFFFAOYSA-N
MW260.89 g/mol
LogP4.21
Rot. Bonds1

About 1,2,4,5-tetrachloro-3-nitrobenzene

1,2,4,5-tetrachloro-3-nitrobenzene (PubChem CID 8330) has the molecular formula C6HCl4NO2 and a molecular weight of 260.89 g/mol. Its IUPAC name is 1,2,4,5-tetrachloro-3-nitrobenzene.

Molecular Properties

Compound Name1,2,4,5-tetrachloro-3-nitrobenzene
PubChem CID8330
Molecular FormulaC6HCl4NO2
Molecular Weight260.89 g/mol
Exact Mass258.88
IUPAC Name1,2,4,5-tetrachloro-3-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
InChIKeyXQTLDIFVVHJORV-UHFFFAOYSA-N
XLogP4.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.89
LogP ≤ 54.21
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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Related Compounds

Quintozene
CID 6720
1,2-Dichloro-4-nitrobenzene
CID 7443
2,3,4,5-Tetrachloronitrobenzene
CID 13428
2,3-Dichloronitrobenzene
CID 18555
2,5-Dichloronitrobenzene
CID 6977
2,4,5-Trichloronitrobenzene
CID 6983
2,3,4-Trichloronitrobenzene
CID 28697
3,4,5-Trichloronitrobenzene
CID 88365
Benzene, 1,3-dichloro-5-nitro-
CID 12064
2,4,6-Trichloronitrobenzene
CID 29228
2,3,5,6-Tetrachloroaniline
CID 18998
1,3-Dichloro-2-nitrobenzene
CID 11759

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrachloro-3-nitrobenzene?
The IUPAC name of 1,2,4,5-tetrachloro-3-nitrobenzene (CID 8330) is 1,2,4,5-tetrachloro-3-nitrobenzene.
What is the SMILES notation for 1,2,4,5-tetrachloro-3-nitrobenzene?
The canonical SMILES for 1,2,4,5-tetrachloro-3-nitrobenzene is O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1,2,4,5-tetrachloro-3-nitrobenzene?
The InChIKey is XQTLDIFVVHJORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H.
What are the key properties of 1,2,4,5-tetrachloro-3-nitrobenzene?
1,2,4,5-tetrachloro-3-nitrobenzene has a molecular weight of 260.89 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrachloro-3-nitrobenzene is sourced from PubChem (CID 8330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).