5,5-dichloro-3-oxopent-4-enoyl bromide

C5H3BrCl2O2 — CID 88700714

IUPAC5,5-dichloro-3-oxopent-4-enoyl bromide
SMILESO=C(Br)CC(=O)C=C(Cl)Cl
InChIInChI=1S/C5H3BrCl2O2/c6-4(10)1-3(9)2-5(7)8/h2H,1H2
InChIKeyZERRXXRXNDANHZ-UHFFFAOYSA-N
MW245.89 g/mol
LogP2.19
Rot. Bonds3

About 5,5-dichloro-3-oxopent-4-enoyl bromide

5,5-dichloro-3-oxopent-4-enoyl bromide (PubChem CID 88700714) has the molecular formula C5H3BrCl2O2 and a molecular weight of 245.89 g/mol. Its IUPAC name is 5,5-dichloro-3-oxopent-4-enoyl bromide.

Molecular Properties

Compound Name5,5-dichloro-3-oxopent-4-enoyl bromide
PubChem CID88700714
Molecular FormulaC5H3BrCl2O2
Molecular Weight245.89 g/mol
Exact Mass243.87
IUPAC Name5,5-dichloro-3-oxopent-4-enoyl bromide
SMILESO=C(Br)CC(=O)C=C(Cl)Cl
InChIInChI=1S/C5H3BrCl2O2/c6-4(10)1-3(9)2-5(7)8/h2H,1H2
InChIKeyZERRXXRXNDANHZ-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.89
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-3-oxopent-4-enoyl bromide?
The IUPAC name of 5,5-dichloro-3-oxopent-4-enoyl bromide (CID 88700714) is 5,5-dichloro-3-oxopent-4-enoyl bromide.
What is the SMILES notation for 5,5-dichloro-3-oxopent-4-enoyl bromide?
The canonical SMILES for 5,5-dichloro-3-oxopent-4-enoyl bromide is O=C(Br)CC(=O)C=C(Cl)Cl.
What is the InChIKey of 5,5-dichloro-3-oxopent-4-enoyl bromide?
The InChIKey is ZERRXXRXNDANHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrCl2O2/c6-4(10)1-3(9)2-5(7)8/h2H,1H2.
What are the key properties of 5,5-dichloro-3-oxopent-4-enoyl bromide?
5,5-dichloro-3-oxopent-4-enoyl bromide has a molecular weight of 245.89 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-3-oxopent-4-enoyl bromide is sourced from PubChem (CID 88700714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).