1,1,2-tribromocyclohexane

C6H9Br3 — CID 54209545

IUPAC1,1,2-tribromocyclohexane
SMILESBrC1CCCCC1(Br)Br
InChIInChI=1S/C6H9Br3/c7-5-3-1-2-4-6(5,8)9/h5H,1-4H2
InChIKeyVTNDVMUYXNTXJF-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.81
Rot. Bonds

About 1,1,2-tribromocyclohexane

1,1,2-tribromocyclohexane (PubChem CID 54209545) has the molecular formula C6H9Br3 and a molecular weight of 320.85 g/mol. Its IUPAC name is 1,1,2-tribromocyclohexane.

Molecular Properties

Compound Name1,1,2-tribromocyclohexane
PubChem CID54209545
Molecular FormulaC6H9Br3
Molecular Weight320.85 g/mol
Exact Mass317.83
IUPAC Name1,1,2-tribromocyclohexane
SMILESBrC1CCCCC1(Br)Br
InChIInChI=1S/C6H9Br3/c7-5-3-1-2-4-6(5,8)9/h5H,1-4H2
InChIKeyVTNDVMUYXNTXJF-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-tribromocyclohexane?
The IUPAC name of 1,1,2-tribromocyclohexane (CID 54209545) is 1,1,2-tribromocyclohexane.
What is the SMILES notation for 1,1,2-tribromocyclohexane?
The canonical SMILES for 1,1,2-tribromocyclohexane is BrC1CCCCC1(Br)Br.
What is the InChIKey of 1,1,2-tribromocyclohexane?
The InChIKey is VTNDVMUYXNTXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br3/c7-5-3-1-2-4-6(5,8)9/h5H,1-4H2.
What are the key properties of 1,1,2-tribromocyclohexane?
1,1,2-tribromocyclohexane has a molecular weight of 320.85 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tribromocyclohexane is sourced from PubChem (CID 54209545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).