1-bromo-4-chlorocyclohexa-1,3-diene

C6H6BrCl — CID 23089701

IUPAC1-bromo-4-chlorocyclohexa-1,3-diene
SMILESClC1=CC=C(Br)CC1
InChIInChI=1S/C6H6BrCl/c7-5-1-3-6(8)4-2-5/h1,3H,2,4H2
InChIKeyNPXGHRYKZSXXKZ-UHFFFAOYSA-N
MW193.47 g/mol
LogP3.18
Rot. Bonds

About 1-bromo-4-chlorocyclohexa-1,3-diene

1-bromo-4-chlorocyclohexa-1,3-diene (PubChem CID 23089701) has the molecular formula C6H6BrCl and a molecular weight of 193.47 g/mol. Its IUPAC name is 1-bromo-4-chlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-4-chlorocyclohexa-1,3-diene
PubChem CID23089701
Molecular FormulaC6H6BrCl
Molecular Weight193.47 g/mol
Exact Mass191.93
IUPAC Name1-bromo-4-chlorocyclohexa-1,3-diene
SMILESClC1=CC=C(Br)CC1
InChIInChI=1S/C6H6BrCl/c7-5-1-3-6(8)4-2-5/h1,3H,2,4H2
InChIKeyNPXGHRYKZSXXKZ-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 1-bromo-4-chlorocyclohexa-1,3-diene?
The IUPAC name of 1-bromo-4-chlorocyclohexa-1,3-diene (CID 23089701) is 1-bromo-4-chlorocyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-4-chlorocyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-4-chlorocyclohexa-1,3-diene is ClC1=CC=C(Br)CC1.
What is the InChIKey of 1-bromo-4-chlorocyclohexa-1,3-diene?
The InChIKey is NPXGHRYKZSXXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrCl/c7-5-1-3-6(8)4-2-5/h1,3H,2,4H2.
What are the key properties of 1-bromo-4-chlorocyclohexa-1,3-diene?
1-bromo-4-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 1-bromo-4-chlorocyclohexa-1,3-diene is sourced from PubChem (CID 23089701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).