5,5-dibromo-3-oxopent-4-enoic acid

C5H4Br2O3 — CID 86060502

IUPAC5,5-dibromo-3-oxopent-4-enoic acid
SMILESO=C(O)CC(=O)C=C(Br)Br
InChIInChI=1S/C5H4Br2O3/c6-4(7)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)
InChIKeyGQFCKTAFXPCUCH-UHFFFAOYSA-N
MW271.89 g/mol
LogP1.66
Rot. Bonds3

About 5,5-dibromo-3-oxopent-4-enoic acid

5,5-dibromo-3-oxopent-4-enoic acid (PubChem CID 86060502) has the molecular formula C5H4Br2O3 and a molecular weight of 271.89 g/mol. Its IUPAC name is 5,5-dibromo-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name5,5-dibromo-3-oxopent-4-enoic acid
PubChem CID86060502
Molecular FormulaC5H4Br2O3
Molecular Weight271.89 g/mol
Exact Mass269.85
IUPAC Name5,5-dibromo-3-oxopent-4-enoic acid
SMILESO=C(O)CC(=O)C=C(Br)Br
InChIInChI=1S/C5H4Br2O3/c6-4(7)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)
InChIKeyGQFCKTAFXPCUCH-UHFFFAOYSA-N
XLogP1.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.89
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-oxohex-4-enoic acid
CID 55300191
propanedioic acid;tungsten
CID 22081019
CID 87073401
CID 87073401
propanedioic acid;terbium
CID 87785742
5,5-dichloro-3-oxopent-4-enoyl bromide
CID 88700714
4-methylimino-3-oxobutanoic acid
CID 141059268
ethene;propanedioic acid
CID 159912302
calcium;propanedioic acid;dichloride
CID 172710665
methanol;propanedioic acid
CID 87156965
propanedioic acid;hydrate;dihydrochloride
CID 173455263
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
buta-1,3-diene;propanedioic acid
CID 122461573

Frequently Asked Questions

What is the IUPAC name of 5,5-dibromo-3-oxopent-4-enoic acid?
The IUPAC name of 5,5-dibromo-3-oxopent-4-enoic acid (CID 86060502) is 5,5-dibromo-3-oxopent-4-enoic acid.
What is the SMILES notation for 5,5-dibromo-3-oxopent-4-enoic acid?
The canonical SMILES for 5,5-dibromo-3-oxopent-4-enoic acid is O=C(O)CC(=O)C=C(Br)Br.
What is the InChIKey of 5,5-dibromo-3-oxopent-4-enoic acid?
The InChIKey is GQFCKTAFXPCUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2O3/c6-4(7)1-3(8)2-5(9)10/h1H,2H2,(H,9,10).
What are the key properties of 5,5-dibromo-3-oxopent-4-enoic acid?
5,5-dibromo-3-oxopent-4-enoic acid has a molecular weight of 271.89 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-3-oxopent-4-enoic acid is sourced from PubChem (CID 86060502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).