1,5-dibromopenta-1,4-dien-3-one

C5H4Br2O — CID 54232728

IUPAC1,5-dibromopenta-1,4-dien-3-one
SMILESO=C(C=CBr)C=CBr
InChIInChI=1S/C5H4Br2O/c6-3-1-5(8)2-4-7/h1-4H
InChIKeyQKKFOSWLROTDQG-UHFFFAOYSA-N
MW239.89 g/mol
LogP2.37
Rot. Bonds2

About 1,5-dibromopenta-1,4-dien-3-one

1,5-dibromopenta-1,4-dien-3-one (PubChem CID 54232728) has the molecular formula C5H4Br2O and a molecular weight of 239.89 g/mol. Its IUPAC name is 1,5-dibromopenta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-dibromopenta-1,4-dien-3-one
PubChem CID54232728
Molecular FormulaC5H4Br2O
Molecular Weight239.89 g/mol
Exact Mass237.86
IUPAC Name1,5-dibromopenta-1,4-dien-3-one
SMILESO=C(C=CBr)C=CBr
InChIInChI=1S/C5H4Br2O/c6-3-1-5(8)2-4-7/h1-4H
InChIKeyQKKFOSWLROTDQG-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.89
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-bromoprop-2-enoic acid
CID 638125
(Z)-3-bromoprop-2-enoate
CID 86306369
1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 175380964
gallium tris((E)-3-bromoprop-2-enoate)
CID 22604319
hepta-2,5-dien-4-one
CID 54179619
(5E)-4-oxohepta-2,5-dienedioate
CID 7019184
(E)-1-bromooct-1-en-3-one
CID 11790338
CID 87073039
CID 87073039
CID 76552400
CID 76552400
(Z)-1-bromo-2-iodoethene
CID 91999329
CID 57473458
CID 57473458
formaldehyde;4-oxohepta-2,5-dienedioic acid
CID 174386015

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromopenta-1,4-dien-3-one?
The IUPAC name of 1,5-dibromopenta-1,4-dien-3-one (CID 54232728) is 1,5-dibromopenta-1,4-dien-3-one.
What is the SMILES notation for 1,5-dibromopenta-1,4-dien-3-one?
The canonical SMILES for 1,5-dibromopenta-1,4-dien-3-one is O=C(C=CBr)C=CBr.
What is the InChIKey of 1,5-dibromopenta-1,4-dien-3-one?
The InChIKey is QKKFOSWLROTDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2O/c6-3-1-5(8)2-4-7/h1-4H.
What are the key properties of 1,5-dibromopenta-1,4-dien-3-one?
1,5-dibromopenta-1,4-dien-3-one has a molecular weight of 239.89 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromopenta-1,4-dien-3-one is sourced from PubChem (CID 54232728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).