(Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

C10H7BrO5 — CID 134812643

IUPAC(Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ccc(O)cc1Br
InChIInChI=1S/C10H7BrO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12-13H,(H,15,16)/b8-4-
InChIKeyBTQNMZMKDBRBID-YWEYNIOJSA-N
MW287.06 g/mol
LogP1.71
Rot. Bonds3

About (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 134812643) has the molecular formula C10H7BrO5 and a molecular weight of 287.06 g/mol. Its IUPAC name is (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID134812643
Molecular FormulaC10H7BrO5
Molecular Weight287.06 g/mol
Exact Mass285.95
IUPAC Name(Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ccc(O)cc1Br
InChIInChI=1S/C10H7BrO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12-13H,(H,15,16)/b8-4-
InChIKeyBTQNMZMKDBRBID-YWEYNIOJSA-N
XLogP1.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 134812643) is (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1ccc(O)cc1Br.
What is the InChIKey of (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is BTQNMZMKDBRBID-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H7BrO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12-13H,(H,15,16)/b8-4-.
What are the key properties of (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 287.06 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-bromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 134812643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).