1,5-dibromo-5-iodocyclohexa-1,3-diene

C6H5Br2I — CID 152608988

IUPAC1,5-dibromo-5-iodocyclohexa-1,3-diene
SMILESBrC1=CC=CC(Br)(I)C1
InChIInChI=1S/C6H5Br2I/c7-5-2-1-3-6(8,9)4-5/h1-3H,4H2
InChIKeyYZCQOMPCTOJDQK-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.75
Rot. Bonds

About 1,5-dibromo-5-iodocyclohexa-1,3-diene

1,5-dibromo-5-iodocyclohexa-1,3-diene (PubChem CID 152608988) has the molecular formula C6H5Br2I and a molecular weight of 363.82 g/mol. Its IUPAC name is 1,5-dibromo-5-iodocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dibromo-5-iodocyclohexa-1,3-diene
PubChem CID152608988
Molecular FormulaC6H5Br2I
Molecular Weight363.82 g/mol
Exact Mass361.78
IUPAC Name1,5-dibromo-5-iodocyclohexa-1,3-diene
SMILESBrC1=CC=CC(Br)(I)C1
InChIInChI=1S/C6H5Br2I/c7-5-2-1-3-6(8,9)4-5/h1-3H,4H2
InChIKeyYZCQOMPCTOJDQK-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-5-iodocyclohexa-1,3-diene?
The IUPAC name of 1,5-dibromo-5-iodocyclohexa-1,3-diene (CID 152608988) is 1,5-dibromo-5-iodocyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dibromo-5-iodocyclohexa-1,3-diene?
The canonical SMILES for 1,5-dibromo-5-iodocyclohexa-1,3-diene is BrC1=CC=CC(Br)(I)C1.
What is the InChIKey of 1,5-dibromo-5-iodocyclohexa-1,3-diene?
The InChIKey is YZCQOMPCTOJDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2I/c7-5-2-1-3-6(8,9)4-5/h1-3H,4H2.
What are the key properties of 1,5-dibromo-5-iodocyclohexa-1,3-diene?
1,5-dibromo-5-iodocyclohexa-1,3-diene has a molecular weight of 363.82 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-5-iodocyclohexa-1,3-diene is sourced from PubChem (CID 152608988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).