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

C10H8Br2O3 — CID 11232963

IUPAC(E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C10H8Br2O3/c1-5(13)2-3-6-4-7(14)10(15)9(12)8(6)11/h2-4,14-15H,1H3/b3-2+
InChIKeyNHUWNFDDCLZKPA-NSCUHMNNSA-N
MW335.98 g/mol
LogP3.22
Rot. Bonds2

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

(E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one (PubChem CID 11232963) has the molecular formula C10H8Br2O3 and a molecular weight of 335.98 g/mol. Its IUPAC name is (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one
PubChem CID11232963
Molecular FormulaC10H8Br2O3
Molecular Weight335.98 g/mol
Exact Mass333.88
IUPAC Name(E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C10H8Br2O3/c1-5(13)2-3-6-4-7(14)10(15)9(12)8(6)11/h2-4,14-15H,1H3/b3-2+
InChIKeyNHUWNFDDCLZKPA-NSCUHMNNSA-N
XLogP3.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.98
LogP ≤ 53.22
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 (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one (CID 11232963) is (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one is CC(=O)/C=C/c1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one?
The InChIKey is NHUWNFDDCLZKPA-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8Br2O3/c1-5(13)2-3-6-4-7(14)10(15)9(12)8(6)11/h2-4,14-15H,1H3/b3-2+.
What are the key properties of (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one?
(E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one has a molecular weight of 335.98 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one is sourced from PubChem (CID 11232963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).