1,4-dibromohexane

C6H12Br2 — CID 12575820

IUPAC1,4-dibromohexane
SMILESCCC(Br)CCCBr
InChIInChI=1S/C6H12Br2/c1-2-6(8)4-3-5-7/h6H,2-5H2,1H3
InChIKeyPZPWGUJTIZXBKR-UHFFFAOYSA-N
MW243.97 g/mol
LogP3.34
Rot. Bonds4

About 1,4-dibromohexane

1,4-dibromohexane (PubChem CID 12575820) has the molecular formula C6H12Br2 and a molecular weight of 243.97 g/mol. Its IUPAC name is 1,4-dibromohexane.

Molecular Properties

Compound Name1,4-dibromohexane
PubChem CID12575820
Molecular FormulaC6H12Br2
Molecular Weight243.97 g/mol
Exact Mass241.93
IUPAC Name1,4-dibromohexane
SMILESCCC(Br)CCCBr
InChIInChI=1S/C6H12Br2/c1-2-6(8)4-3-5-7/h6H,2-5H2,1H3
InChIKeyPZPWGUJTIZXBKR-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.97
LogP ≤ 53.34
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 1,4-dibromohexane?
The IUPAC name of 1,4-dibromohexane (CID 12575820) is 1,4-dibromohexane.
What is the SMILES notation for 1,4-dibromohexane?
The canonical SMILES for 1,4-dibromohexane is CCC(Br)CCCBr.
What is the InChIKey of 1,4-dibromohexane?
The InChIKey is PZPWGUJTIZXBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2/c1-2-6(8)4-3-5-7/h6H,2-5H2,1H3.
What are the key properties of 1,4-dibromohexane?
1,4-dibromohexane has a molecular weight of 243.97 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromohexane is sourced from PubChem (CID 12575820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).