1-bromo-2,3-diiodocycloheptane

C7H11BrI2 — CID 122583573

IUPAC1-bromo-2,3-diiodocycloheptane
SMILESBrC1CCCCC(I)C1I
InChIInChI=1S/C7H11BrI2/c8-5-3-1-2-4-6(9)7(5)10/h5-7H,1-4H2
InChIKeyMKQBEPKCIDWVEB-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.93
Rot. Bonds

About 1-bromo-2,3-diiodocycloheptane

1-bromo-2,3-diiodocycloheptane (PubChem CID 122583573) has the molecular formula C7H11BrI2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 1-bromo-2,3-diiodocycloheptane.

Molecular Properties

Compound Name1-bromo-2,3-diiodocycloheptane
PubChem CID122583573
Molecular FormulaC7H11BrI2
Molecular Weight428.88 g/mol
Exact Mass427.81
IUPAC Name1-bromo-2,3-diiodocycloheptane
SMILESBrC1CCCCC(I)C1I
InChIInChI=1S/C7H11BrI2/c8-5-3-1-2-4-6(9)7(5)10/h5-7H,1-4H2
InChIKeyMKQBEPKCIDWVEB-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.93
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-bromo-2,3-diiodocycloheptane?
The IUPAC name of 1-bromo-2,3-diiodocycloheptane (CID 122583573) is 1-bromo-2,3-diiodocycloheptane.
What is the SMILES notation for 1-bromo-2,3-diiodocycloheptane?
The canonical SMILES for 1-bromo-2,3-diiodocycloheptane is BrC1CCCCC(I)C1I.
What is the InChIKey of 1-bromo-2,3-diiodocycloheptane?
The InChIKey is MKQBEPKCIDWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrI2/c8-5-3-1-2-4-6(9)7(5)10/h5-7H,1-4H2.
What are the key properties of 1-bromo-2,3-diiodocycloheptane?
1-bromo-2,3-diiodocycloheptane has a molecular weight of 428.88 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-diiodocycloheptane is sourced from PubChem (CID 122583573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).