4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one

C10H9BrO3 — CID 91593121

IUPAC4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C10H9BrO3/c1-6(12)2-3-7-4-8(11)10(14)9(13)5-7/h2-5,13-14H,1H3
InChIKeyMYKFZEDOPLREOR-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.46
Rot. Bonds2

About 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one

4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one (PubChem CID 91593121) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one
PubChem CID91593121
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C10H9BrO3/c1-6(12)2-3-7-4-8(11)10(14)9(13)5-7/h2-5,13-14H,1H3
InChIKeyMYKFZEDOPLREOR-UHFFFAOYSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one?
The IUPAC name of 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one (CID 91593121) is 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one?
The canonical SMILES for 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one is CC(=O)C=Cc1cc(O)c(O)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one?
The InChIKey is MYKFZEDOPLREOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)2-3-7-4-8(11)10(14)9(13)5-7/h2-5,13-14H,1H3.
What are the key properties of 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one?
4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one has a molecular weight of 257.08 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one is sourced from PubChem (CID 91593121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).