6,6-dibromohexanoyl bromide

C6H9Br3O — CID 174416047

IUPAC6,6-dibromohexanoyl bromide
SMILESO=C(Br)CCCCC(Br)Br
InChIInChI=1S/C6H9Br3O/c7-5(8)3-1-2-4-6(9)10/h5H,1-4H2
InChIKeyJYKDUYDHQXINLI-UHFFFAOYSA-N
MW336.85 g/mol
LogP3.58
Rot. Bonds5

About 6,6-dibromohexanoyl bromide

6,6-dibromohexanoyl bromide (PubChem CID 174416047) has the molecular formula C6H9Br3O and a molecular weight of 336.85 g/mol. Its IUPAC name is 6,6-dibromohexanoyl bromide.

Molecular Properties

Compound Name6,6-dibromohexanoyl bromide
PubChem CID174416047
Molecular FormulaC6H9Br3O
Molecular Weight336.85 g/mol
Exact Mass333.82
IUPAC Name6,6-dibromohexanoyl bromide
SMILESO=C(Br)CCCCC(Br)Br
InChIInChI=1S/C6H9Br3O/c7-5(8)3-1-2-4-6(9)10/h5H,1-4H2
InChIKeyJYKDUYDHQXINLI-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,6-dibromohexanoyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dibromohexanoyl bromide?
The IUPAC name of 6,6-dibromohexanoyl bromide (CID 174416047) is 6,6-dibromohexanoyl bromide.
What is the SMILES notation for 6,6-dibromohexanoyl bromide?
The canonical SMILES for 6,6-dibromohexanoyl bromide is O=C(Br)CCCCC(Br)Br.
What is the InChIKey of 6,6-dibromohexanoyl bromide?
The InChIKey is JYKDUYDHQXINLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br3O/c7-5(8)3-1-2-4-6(9)10/h5H,1-4H2.
What are the key properties of 6,6-dibromohexanoyl bromide?
6,6-dibromohexanoyl bromide has a molecular weight of 336.85 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dibromohexanoyl bromide is sourced from PubChem (CID 174416047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).