2,6-dibromophenalen-1-one

C13H6Br2O — CID 13013281

IUPAC2,6-dibromophenalen-1-one
SMILESO=C1C(Br)=Cc2ccc(Br)c3cccc1c23
InChIInChI=1S/C13H6Br2O/c14-10-5-4-7-6-11(15)13(16)9-3-1-2-8(10)12(7)9/h1-6H
InChIKeyWJJOCXHXMZVINS-UHFFFAOYSA-N
MW338.00 g/mol
LogP4.53
Rot. Bonds

About 2,6-dibromophenalen-1-one

2,6-dibromophenalen-1-one (PubChem CID 13013281) has the molecular formula C13H6Br2O and a molecular weight of 338.00 g/mol. Its IUPAC name is 2,6-dibromophenalen-1-one.

Molecular Properties

Compound Name2,6-dibromophenalen-1-one
PubChem CID13013281
Molecular FormulaC13H6Br2O
Molecular Weight338.00 g/mol
Exact Mass335.88
IUPAC Name2,6-dibromophenalen-1-one
SMILESO=C1C(Br)=Cc2ccc(Br)c3cccc1c23
InChIInChI=1S/C13H6Br2O/c14-10-5-4-7-6-11(15)13(16)9-3-1-2-8(10)12(7)9/h1-6H
InChIKeyWJJOCXHXMZVINS-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.00
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromophenalen-1-one?
The IUPAC name of 2,6-dibromophenalen-1-one (CID 13013281) is 2,6-dibromophenalen-1-one.
What is the SMILES notation for 2,6-dibromophenalen-1-one?
The canonical SMILES for 2,6-dibromophenalen-1-one is O=C1C(Br)=Cc2ccc(Br)c3cccc1c23.
What is the InChIKey of 2,6-dibromophenalen-1-one?
The InChIKey is WJJOCXHXMZVINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2O/c14-10-5-4-7-6-11(15)13(16)9-3-1-2-8(10)12(7)9/h1-6H.
What are the key properties of 2,6-dibromophenalen-1-one?
2,6-dibromophenalen-1-one has a molecular weight of 338.00 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromophenalen-1-one is sourced from PubChem (CID 13013281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).