1,6-dibromoheptane

C7H14Br2 — CID 12575830

IUPAC1,6-dibromoheptane
SMILESCC(Br)CCCCCBr
InChIInChI=1S/C7H14Br2/c1-7(9)5-3-2-4-6-8/h7H,2-6H2,1H3
InChIKeyGXYWTMALEDDGEM-UHFFFAOYSA-N
MW258.00 g/mol
LogP3.73
Rot. Bonds5

About 1,6-dibromoheptane

1,6-dibromoheptane (PubChem CID 12575830) has the molecular formula C7H14Br2 and a molecular weight of 258.00 g/mol. Its IUPAC name is 1,6-dibromoheptane.

Molecular Properties

Compound Name1,6-dibromoheptane
PubChem CID12575830
Molecular FormulaC7H14Br2
Molecular Weight258.00 g/mol
Exact Mass255.95
IUPAC Name1,6-dibromoheptane
SMILESCC(Br)CCCCCBr
InChIInChI=1S/C7H14Br2/c1-7(9)5-3-2-4-6-8/h7H,2-6H2,1H3
InChIKeyGXYWTMALEDDGEM-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.00
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dibromoheptane?
The IUPAC name of 1,6-dibromoheptane (CID 12575830) is 1,6-dibromoheptane.
What is the SMILES notation for 1,6-dibromoheptane?
The canonical SMILES for 1,6-dibromoheptane is CC(Br)CCCCCBr.
What is the InChIKey of 1,6-dibromoheptane?
The InChIKey is GXYWTMALEDDGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Br2/c1-7(9)5-3-2-4-6-8/h7H,2-6H2,1H3.
What are the key properties of 1,6-dibromoheptane?
1,6-dibromoheptane has a molecular weight of 258.00 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromoheptane is sourced from PubChem (CID 12575830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).