1,3-dibromo-5-iodocycloheptane

C7H11Br2I — CID 122583788

IUPAC1,3-dibromo-5-iodocycloheptane
SMILESBrC1CCC(I)CC(Br)C1
InChIInChI=1S/C7H11Br2I/c8-5-1-2-7(10)4-6(9)3-5/h5-7H,1-4H2
InChIKeyOSJPECGBYKYGON-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.89
Rot. Bonds

About 1,3-dibromo-5-iodocycloheptane

1,3-dibromo-5-iodocycloheptane (PubChem CID 122583788) has the molecular formula C7H11Br2I and a molecular weight of 381.88 g/mol. Its IUPAC name is 1,3-dibromo-5-iodocycloheptane.

Molecular Properties

Compound Name1,3-dibromo-5-iodocycloheptane
PubChem CID122583788
Molecular FormulaC7H11Br2I
Molecular Weight381.88 g/mol
Exact Mass379.83
IUPAC Name1,3-dibromo-5-iodocycloheptane
SMILESBrC1CCC(I)CC(Br)C1
InChIInChI=1S/C7H11Br2I/c8-5-1-2-7(10)4-6(9)3-5/h5-7H,1-4H2
InChIKeyOSJPECGBYKYGON-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.89
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 1,3-dibromo-5-iodocycloheptane?
The IUPAC name of 1,3-dibromo-5-iodocycloheptane (CID 122583788) is 1,3-dibromo-5-iodocycloheptane.
What is the SMILES notation for 1,3-dibromo-5-iodocycloheptane?
The canonical SMILES for 1,3-dibromo-5-iodocycloheptane is BrC1CCC(I)CC(Br)C1.
What is the InChIKey of 1,3-dibromo-5-iodocycloheptane?
The InChIKey is OSJPECGBYKYGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br2I/c8-5-1-2-7(10)4-6(9)3-5/h5-7H,1-4H2.
What are the key properties of 1,3-dibromo-5-iodocycloheptane?
1,3-dibromo-5-iodocycloheptane has a molecular weight of 381.88 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-iodocycloheptane is sourced from PubChem (CID 122583788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).