bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane

C12H11BrCl6 — CID 88523770

IUPACbromobenzene;1,2,3,4,5,6-hexachlorocyclohexane
SMILESBrc1ccccc1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C6H5Br.C6H6Cl6/c7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5H;1-6H
InChIKeyZTZAKIZTGARAOA-UHFFFAOYSA-N
MW447.84 g/mol
LogP6.09
Rot. Bonds

About bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane

bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane (PubChem CID 88523770) has the molecular formula C12H11BrCl6 and a molecular weight of 447.84 g/mol. Its IUPAC name is bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane.

Molecular Properties

Compound Namebromobenzene;1,2,3,4,5,6-hexachlorocyclohexane
PubChem CID88523770
Molecular FormulaC12H11BrCl6
Molecular Weight447.84 g/mol
Exact Mass443.82
IUPAC Namebromobenzene;1,2,3,4,5,6-hexachlorocyclohexane
SMILESBrc1ccccc1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C6H5Br.C6H6Cl6/c7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5H;1-6H
InChIKeyZTZAKIZTGARAOA-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane?
The IUPAC name of bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane (CID 88523770) is bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane.
What is the SMILES notation for bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane?
The canonical SMILES for bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane is Brc1ccccc1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.
What is the InChIKey of bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane?
The InChIKey is ZTZAKIZTGARAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C6H6Cl6/c7-6-4-2-1-3-5-6;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5H;1-6H.
What are the key properties of bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane?
bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane has a molecular weight of 447.84 g/mol, XLogP of 6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;1,2,3,4,5,6-hexachlorocyclohexane is sourced from PubChem (CID 88523770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).