3,3-dibromo-6-phenylcyclohexa-1,4-diene

C12H10Br2 — CID 67389672

IUPAC3,3-dibromo-6-phenylcyclohexa-1,4-diene
SMILESBrC1(Br)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C12H10Br2/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,11H
InChIKeyHNIJXIAYOMFYBR-UHFFFAOYSA-N
MW314.02 g/mol
LogP4.38
Rot. Bonds1

About 3,3-dibromo-6-phenylcyclohexa-1,4-diene

3,3-dibromo-6-phenylcyclohexa-1,4-diene (PubChem CID 67389672) has the molecular formula C12H10Br2 and a molecular weight of 314.02 g/mol. Its IUPAC name is 3,3-dibromo-6-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3-dibromo-6-phenylcyclohexa-1,4-diene
PubChem CID67389672
Molecular FormulaC12H10Br2
Molecular Weight314.02 g/mol
Exact Mass311.91
IUPAC Name3,3-dibromo-6-phenylcyclohexa-1,4-diene
SMILESBrC1(Br)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C12H10Br2/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,11H
InChIKeyHNIJXIAYOMFYBR-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-6-phenylcyclohexa-1,4-diene?
The IUPAC name of 3,3-dibromo-6-phenylcyclohexa-1,4-diene (CID 67389672) is 3,3-dibromo-6-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 3,3-dibromo-6-phenylcyclohexa-1,4-diene?
The canonical SMILES for 3,3-dibromo-6-phenylcyclohexa-1,4-diene is BrC1(Br)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 3,3-dibromo-6-phenylcyclohexa-1,4-diene?
The InChIKey is HNIJXIAYOMFYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2/c13-12(14)8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,11H.
What are the key properties of 3,3-dibromo-6-phenylcyclohexa-1,4-diene?
3,3-dibromo-6-phenylcyclohexa-1,4-diene has a molecular weight of 314.02 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-6-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 67389672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).