4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid

C10H6Br2O4 — CID 75313125

IUPAC4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H6Br2O4/c11-5-1-2-7(12)6(3-5)8(13)4-9(14)10(15)16/h1-4,13H,(H,15,16)
InChIKeyUKCRALLBRMZJLT-UHFFFAOYSA-N
MW349.96 g/mol
LogP2.76
Rot. Bonds3

About 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid

4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 75313125) has the molecular formula C10H6Br2O4 and a molecular weight of 349.96 g/mol. Its IUPAC name is 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID75313125
Molecular FormulaC10H6Br2O4
Molecular Weight349.96 g/mol
Exact Mass347.86
IUPAC Name4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H6Br2O4/c11-5-1-2-7(12)6(3-5)8(13)4-9(14)10(15)16/h1-4,13H,(H,15,16)
InChIKeyUKCRALLBRMZJLT-UHFFFAOYSA-N
XLogP2.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.96
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313138
1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
2,5-dibromobenzoyl isothiocyanate
CID 114374148
1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid
CID 163912227
2,4-dibromobenzoic acid
CID 11896
2,5-dibromo-N-carbamoylbenzamide
CID 114375953
2-[(2,5-dibromobenzoyl)-methylamino]acetic acid
CID 114367825
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
N-(4-amino-3-bromophenyl)-2,5-dibromobenzamide
CID 114367768
1-(2,5-dibromophenyl)-2-(2-methylphenyl)ethanone
CID 114373318

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 75313125) is 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1cc(Br)ccc1Br.
What is the InChIKey of 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is UKCRALLBRMZJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2O4/c11-5-1-2-7(12)6(3-5)8(13)4-9(14)10(15)16/h1-4,13H,(H,15,16).
What are the key properties of 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 349.96 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 75313125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).