2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene

C8H5BrCl2 — CID 23628643

IUPAC2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene
SMILESClC1(Cl)Cc2c(Br)cccc21
InChIInChI=1S/C8H5BrCl2/c9-7-3-1-2-6-5(7)4-8(6,10)11/h1-3H,4H2
InChIKeyDTTFANJDBIRJLI-UHFFFAOYSA-N
MW251.94 g/mol
LogP3.64
Rot. Bonds

About 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene

2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 23628643) has the molecular formula C8H5BrCl2 and a molecular weight of 251.94 g/mol. Its IUPAC name is 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID23628643
Molecular FormulaC8H5BrCl2
Molecular Weight251.94 g/mol
Exact Mass249.90
IUPAC Name2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene
SMILESClC1(Cl)Cc2c(Br)cccc21
InChIInChI=1S/C8H5BrCl2/c9-7-3-1-2-6-5(7)4-8(6,10)11/h1-3H,4H2
InChIKeyDTTFANJDBIRJLI-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.94
LogP ≤ 53.64
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 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene (CID 23628643) is 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene is ClC1(Cl)Cc2c(Br)cccc21.
What is the InChIKey of 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is DTTFANJDBIRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2/c9-7-3-1-2-6-5(7)4-8(6,10)11/h1-3H,4H2.
What are the key properties of 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene?
2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 251.94 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7,7-dichlorobicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 23628643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).