1-bromo-3-iodocycloheptane

C7H12BrI — CID 91700567

IUPAC1-bromo-3-iodocycloheptane
SMILESBrC1CCCCC(I)C1
InChIInChI=1S/C7H12BrI/c8-6-3-1-2-4-7(9)5-6/h6-7H,1-5H2
InChIKeyXHKKORZTULGEAJ-UHFFFAOYSA-N
MW302.98 g/mol
LogP3.52
Rot. Bonds

About 1-bromo-3-iodocycloheptane

1-bromo-3-iodocycloheptane (PubChem CID 91700567) has the molecular formula C7H12BrI and a molecular weight of 302.98 g/mol. Its IUPAC name is 1-bromo-3-iodocycloheptane.

Molecular Properties

Compound Name1-bromo-3-iodocycloheptane
PubChem CID91700567
Molecular FormulaC7H12BrI
Molecular Weight302.98 g/mol
Exact Mass301.92
IUPAC Name1-bromo-3-iodocycloheptane
SMILESBrC1CCCCC(I)C1
InChIInChI=1S/C7H12BrI/c8-6-3-1-2-4-7(9)5-6/h6-7H,1-5H2
InChIKeyXHKKORZTULGEAJ-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.98
LogP ≤ 53.52
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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Related Compounds

Bromocycloheptane
CID 16992
1-Bromo-7-iodoheptane
CID 57289617
1-Bromo-2,3-diiodocycloheptane
CID 122583573
1,4-Dibromo-2-iodocycloheptane
CID 122583686
1,2-Dibromo-3-iodocycloheptane
CID 122583691
1-Bromo-4-iodocycloheptane
CID 122583706
1-Bromo-2-iodocycloheptane
CID 122583722
1-Bromo-3,5-diiodocycloheptane
CID 122583758
2-Bromo-1,4-diiodocycloheptane
CID 122583779
1,3-Dibromo-5-iodocycloheptane
CID 122583788
1-Bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecadeuteriocycloheptane
CID 118855851

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodocycloheptane?
The IUPAC name of 1-bromo-3-iodocycloheptane (CID 91700567) is 1-bromo-3-iodocycloheptane.
What is the SMILES notation for 1-bromo-3-iodocycloheptane?
The canonical SMILES for 1-bromo-3-iodocycloheptane is BrC1CCCCC(I)C1.
What is the InChIKey of 1-bromo-3-iodocycloheptane?
The InChIKey is XHKKORZTULGEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrI/c8-6-3-1-2-4-7(9)5-6/h6-7H,1-5H2.
What are the key properties of 1-bromo-3-iodocycloheptane?
1-bromo-3-iodocycloheptane has a molecular weight of 302.98 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodocycloheptane is sourced from PubChem (CID 91700567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).