2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene

C8H8BrCl — CID 143165486

IUPAC2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene
SMILESClCC1=CCC=C(Br)C=C1
InChIInChI=1S/C8H8BrCl/c9-8-3-1-2-7(6-10)4-5-8/h2-5H,1,6H2
InChIKeyUHFXWEYKQDOBQT-UHFFFAOYSA-N
MW219.51 g/mol
LogP3.39
Rot. Bonds1

About 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene

2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene (PubChem CID 143165486) has the molecular formula C8H8BrCl and a molecular weight of 219.51 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene
PubChem CID143165486
Molecular FormulaC8H8BrCl
Molecular Weight219.51 g/mol
Exact Mass217.95
IUPAC Name2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene
SMILESClCC1=CCC=C(Br)C=C1
InChIInChI=1S/C8H8BrCl/c9-8-3-1-2-7(6-10)4-5-8/h2-5H,1,6H2
InChIKeyUHFXWEYKQDOBQT-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.51
LogP ≤ 53.39
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-5-(chloromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene (CID 143165486) is 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene is ClCC1=CCC=C(Br)C=C1.
What is the InChIKey of 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene?
The InChIKey is UHFXWEYKQDOBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrCl/c9-8-3-1-2-7(6-10)4-5-8/h2-5H,1,6H2.
What are the key properties of 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene?
2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene has a molecular weight of 219.51 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143165486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).