2,4,6-tribromocyclohexa-2,5-dien-1-one

C6H3Br3O — CID 21117410

IUPAC2,4,6-tribromocyclohexa-2,5-dien-1-one
SMILESO=C1C(Br)=CC(Br)C=C1Br
InChIInChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-3H
InChIKeyFZANYOHKIPVTGC-UHFFFAOYSA-N
MW330.80 g/mol
LogP2.89
Rot. Bonds

About 2,4,6-tribromocyclohexa-2,5-dien-1-one

2,4,6-tribromocyclohexa-2,5-dien-1-one (PubChem CID 21117410) has the molecular formula C6H3Br3O and a molecular weight of 330.80 g/mol. Its IUPAC name is 2,4,6-tribromocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,6-tribromocyclohexa-2,5-dien-1-one
PubChem CID21117410
Molecular FormulaC6H3Br3O
Molecular Weight330.80 g/mol
Exact Mass327.77
IUPAC Name2,4,6-tribromocyclohexa-2,5-dien-1-one
SMILESO=C1C(Br)=CC(Br)C=C1Br
InChIInChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-3H
InChIKeyFZANYOHKIPVTGC-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,6-tribromocyclohexa-2,5-dien-1-one (CID 21117410) is 2,4,6-tribromocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,6-tribromocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,6-tribromocyclohexa-2,5-dien-1-one is O=C1C(Br)=CC(Br)C=C1Br.
What is the InChIKey of 2,4,6-tribromocyclohexa-2,5-dien-1-one?
The InChIKey is FZANYOHKIPVTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-3H.
What are the key properties of 2,4,6-tribromocyclohexa-2,5-dien-1-one?
2,4,6-tribromocyclohexa-2,5-dien-1-one has a molecular weight of 330.80 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 21117410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).