1,3,3,5-tetrabromocyclohexa-1,4-diene

C6H4Br4 — CID 18954380

IUPAC1,3,3,5-tetrabromocyclohexa-1,4-diene
SMILESBrC1=CC(Br)(Br)C=C(Br)C1
InChIInChI=1S/C6H4Br4/c7-4-1-5(8)3-6(9,10)2-4/h2-3H,1H2
InChIKeyYKXIWKSEELONES-UHFFFAOYSA-N
MW395.71 g/mol
LogP4.43
Rot. Bonds

About 1,3,3,5-tetrabromocyclohexa-1,4-diene

1,3,3,5-tetrabromocyclohexa-1,4-diene (PubChem CID 18954380) has the molecular formula C6H4Br4 and a molecular weight of 395.71 g/mol. Its IUPAC name is 1,3,3,5-tetrabromocyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3,3,5-tetrabromocyclohexa-1,4-diene
PubChem CID18954380
Molecular FormulaC6H4Br4
Molecular Weight395.71 g/mol
Exact Mass391.70
IUPAC Name1,3,3,5-tetrabromocyclohexa-1,4-diene
SMILESBrC1=CC(Br)(Br)C=C(Br)C1
InChIInChI=1S/C6H4Br4/c7-4-1-5(8)3-6(9,10)2-4/h2-3H,1H2
InChIKeyYKXIWKSEELONES-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 54.43
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 1,3,3,5-tetrabromocyclohexa-1,4-diene?
The IUPAC name of 1,3,3,5-tetrabromocyclohexa-1,4-diene (CID 18954380) is 1,3,3,5-tetrabromocyclohexa-1,4-diene.
What is the SMILES notation for 1,3,3,5-tetrabromocyclohexa-1,4-diene?
The canonical SMILES for 1,3,3,5-tetrabromocyclohexa-1,4-diene is BrC1=CC(Br)(Br)C=C(Br)C1.
What is the InChIKey of 1,3,3,5-tetrabromocyclohexa-1,4-diene?
The InChIKey is YKXIWKSEELONES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br4/c7-4-1-5(8)3-6(9,10)2-4/h2-3H,1H2.
What are the key properties of 1,3,3,5-tetrabromocyclohexa-1,4-diene?
1,3,3,5-tetrabromocyclohexa-1,4-diene has a molecular weight of 395.71 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5-tetrabromocyclohexa-1,4-diene is sourced from PubChem (CID 18954380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).