5-bromo-1-chlorocyclohexa-1,3-diene

C6H6BrCl — CID 18431471

IUPAC5-bromo-1-chlorocyclohexa-1,3-diene
SMILESClC1=CC=CC(Br)C1
InChIInChI=1S/C6H6BrCl/c7-5-2-1-3-6(8)4-5/h1-3,5H,4H2
InChIKeyYZMJSSNZAGYLRG-UHFFFAOYSA-N
MW193.47 g/mol
LogP2.83
Rot. Bonds

About 5-bromo-1-chlorocyclohexa-1,3-diene

5-bromo-1-chlorocyclohexa-1,3-diene (PubChem CID 18431471) has the molecular formula C6H6BrCl and a molecular weight of 193.47 g/mol. Its IUPAC name is 5-bromo-1-chlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1-chlorocyclohexa-1,3-diene
PubChem CID18431471
Molecular FormulaC6H6BrCl
Molecular Weight193.47 g/mol
Exact Mass191.93
IUPAC Name5-bromo-1-chlorocyclohexa-1,3-diene
SMILESClC1=CC=CC(Br)C1
InChIInChI=1S/C6H6BrCl/c7-5-2-1-3-6(8)4-5/h1-3,5H,4H2
InChIKeyYZMJSSNZAGYLRG-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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 5-bromo-1-chlorocyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1-chlorocyclohexa-1,3-diene (CID 18431471) is 5-bromo-1-chlorocyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1-chlorocyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1-chlorocyclohexa-1,3-diene is ClC1=CC=CC(Br)C1.
What is the InChIKey of 5-bromo-1-chlorocyclohexa-1,3-diene?
The InChIKey is YZMJSSNZAGYLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrCl/c7-5-2-1-3-6(8)4-5/h1-3,5H,4H2.
What are the key properties of 5-bromo-1-chlorocyclohexa-1,3-diene?
5-bromo-1-chlorocyclohexa-1,3-diene has a molecular weight of 193.47 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chlorocyclohexa-1,3-diene is sourced from PubChem (CID 18431471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).