3,4-dibromoheptane

C7H14Br2 — CID 12835654

IUPAC3,4-dibromoheptane
SMILESCCCC(Br)C(Br)CC
InChIInChI=1S/C7H14Br2/c1-3-5-7(9)6(8)4-2/h6-7H,3-5H2,1-2H3
InChIKeyJZGBICDPBLLXKB-UHFFFAOYSA-N
MW258.00 g/mol
LogP3.72
Rot. Bonds4

About 3,4-dibromoheptane

3,4-dibromoheptane (PubChem CID 12835654) has the molecular formula C7H14Br2 and a molecular weight of 258.00 g/mol. Its IUPAC name is 3,4-dibromoheptane.

Molecular Properties

Compound Name3,4-dibromoheptane
PubChem CID12835654
Molecular FormulaC7H14Br2
Molecular Weight258.00 g/mol
Exact Mass255.95
IUPAC Name3,4-dibromoheptane
SMILESCCCC(Br)C(Br)CC
InChIInChI=1S/C7H14Br2/c1-3-5-7(9)6(8)4-2/h6-7H,3-5H2,1-2H3
InChIKeyJZGBICDPBLLXKB-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.00
LogP ≤ 53.72
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 3,4-dibromoheptane?
The IUPAC name of 3,4-dibromoheptane (CID 12835654) is 3,4-dibromoheptane.
What is the SMILES notation for 3,4-dibromoheptane?
The canonical SMILES for 3,4-dibromoheptane is CCCC(Br)C(Br)CC.
What is the InChIKey of 3,4-dibromoheptane?
The InChIKey is JZGBICDPBLLXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Br2/c1-3-5-7(9)6(8)4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,4-dibromoheptane?
3,4-dibromoheptane has a molecular weight of 258.00 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromoheptane is sourced from PubChem (CID 12835654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).