1,1,2,2,4,5-hexabromopentane

C5H6Br6 — CID 23336945

IUPAC1,1,2,2,4,5-hexabromopentane
SMILESBrCC(Br)CC(Br)(Br)C(Br)Br
InChIInChI=1S/C5H6Br6/c6-2-3(7)1-5(10,11)4(8)9/h3-4H,1-2H2
InChIKeyCWNYDZTWJWVVMT-UHFFFAOYSA-N
MW545.53 g/mol
LogP5.14
Rot. Bonds4

About 1,1,2,2,4,5-hexabromopentane

1,1,2,2,4,5-hexabromopentane (PubChem CID 23336945) has the molecular formula C5H6Br6 and a molecular weight of 545.53 g/mol. Its IUPAC name is 1,1,2,2,4,5-hexabromopentane.

Molecular Properties

Compound Name1,1,2,2,4,5-hexabromopentane
PubChem CID23336945
Molecular FormulaC5H6Br6
Molecular Weight545.53 g/mol
Exact Mass539.56
IUPAC Name1,1,2,2,4,5-hexabromopentane
SMILESBrCC(Br)CC(Br)(Br)C(Br)Br
InChIInChI=1S/C5H6Br6/c6-2-3(7)1-5(10,11)4(8)9/h3-4H,1-2H2
InChIKeyCWNYDZTWJWVVMT-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 55.14
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 1,1,2,2,4,5-hexabromopentane?
The IUPAC name of 1,1,2,2,4,5-hexabromopentane (CID 23336945) is 1,1,2,2,4,5-hexabromopentane.
What is the SMILES notation for 1,1,2,2,4,5-hexabromopentane?
The canonical SMILES for 1,1,2,2,4,5-hexabromopentane is BrCC(Br)CC(Br)(Br)C(Br)Br.
What is the InChIKey of 1,1,2,2,4,5-hexabromopentane?
The InChIKey is CWNYDZTWJWVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br6/c6-2-3(7)1-5(10,11)4(8)9/h3-4H,1-2H2.
What are the key properties of 1,1,2,2,4,5-hexabromopentane?
1,1,2,2,4,5-hexabromopentane has a molecular weight of 545.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,4,5-hexabromopentane is sourced from PubChem (CID 23336945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).