1,2-dibromo-3-iodocycloheptane

C7H11Br2I — CID 122583691

IUPAC1,2-dibromo-3-iodocycloheptane
SMILESBrC1CCCCC(I)C1Br
InChIInChI=1S/C7H11Br2I/c8-5-3-1-2-4-6(10)7(5)9/h5-7H,1-4H2
InChIKeyKQRYXCSFBIVLKF-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.89
Rot. Bonds

About 1,2-dibromo-3-iodocycloheptane

1,2-dibromo-3-iodocycloheptane (PubChem CID 122583691) has the molecular formula C7H11Br2I and a molecular weight of 381.88 g/mol. Its IUPAC name is 1,2-dibromo-3-iodocycloheptane.

Molecular Properties

Compound Name1,2-dibromo-3-iodocycloheptane
PubChem CID122583691
Molecular FormulaC7H11Br2I
Molecular Weight381.88 g/mol
Exact Mass379.83
IUPAC Name1,2-dibromo-3-iodocycloheptane
SMILESBrC1CCCCC(I)C1Br
InChIInChI=1S/C7H11Br2I/c8-5-3-1-2-4-6(10)7(5)9/h5-7H,1-4H2
InChIKeyKQRYXCSFBIVLKF-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 1,2-dibromo-3-iodocycloheptane?
The IUPAC name of 1,2-dibromo-3-iodocycloheptane (CID 122583691) is 1,2-dibromo-3-iodocycloheptane.
What is the SMILES notation for 1,2-dibromo-3-iodocycloheptane?
The canonical SMILES for 1,2-dibromo-3-iodocycloheptane is BrC1CCCCC(I)C1Br.
What is the InChIKey of 1,2-dibromo-3-iodocycloheptane?
The InChIKey is KQRYXCSFBIVLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br2I/c8-5-3-1-2-4-6(10)7(5)9/h5-7H,1-4H2.
What are the key properties of 1,2-dibromo-3-iodocycloheptane?
1,2-dibromo-3-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 1,2-dibromo-3-iodocycloheptane is sourced from PubChem (CID 122583691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).