2-bromo-3-chlorocyclohexa-1,3-diene

C6H6BrCl — CID 18424359

IUPAC2-bromo-3-chlorocyclohexa-1,3-diene
SMILESClC1=CCCC=C1Br
InChIInChI=1S/C6H6BrCl/c7-5-3-1-2-4-6(5)8/h3-4H,1-2H2
InChIKeyVPHQTBDCUQBBNE-UHFFFAOYSA-N
MW193.47 g/mol
LogP3.18
Rot. Bonds

About 2-bromo-3-chlorocyclohexa-1,3-diene

2-bromo-3-chlorocyclohexa-1,3-diene (PubChem CID 18424359) has the molecular formula C6H6BrCl and a molecular weight of 193.47 g/mol. Its IUPAC name is 2-bromo-3-chlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-3-chlorocyclohexa-1,3-diene
PubChem CID18424359
Molecular FormulaC6H6BrCl
Molecular Weight193.47 g/mol
Exact Mass191.93
IUPAC Name2-bromo-3-chlorocyclohexa-1,3-diene
SMILESClC1=CCCC=C1Br
InChIInChI=1S/C6H6BrCl/c7-5-3-1-2-4-6(5)8/h3-4H,1-2H2
InChIKeyVPHQTBDCUQBBNE-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chlorocyclohexa-1,3-diene?
The IUPAC name of 2-bromo-3-chlorocyclohexa-1,3-diene (CID 18424359) is 2-bromo-3-chlorocyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-3-chlorocyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-3-chlorocyclohexa-1,3-diene is ClC1=CCCC=C1Br.
What is the InChIKey of 2-bromo-3-chlorocyclohexa-1,3-diene?
The InChIKey is VPHQTBDCUQBBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrCl/c7-5-3-1-2-4-6(5)8/h3-4H,1-2H2.
What are the key properties of 2-bromo-3-chlorocyclohexa-1,3-diene?
2-bromo-3-chlorocyclohexa-1,3-diene has a molecular weight of 193.47 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chlorocyclohexa-1,3-diene is sourced from PubChem (CID 18424359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).