(Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid

C10H7BrO4 — CID 10635796

IUPAC(Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(Br)c1
InChIInChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,12H,(H,14,15)/b8-5-
InChIKeyRSUKNFVVHKLNHE-YVMONPNESA-N
MW271.07 g/mol
LogP2.00
Rot. Bonds3

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

(Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 10635796) has the molecular formula C10H7BrO4 and a molecular weight of 271.07 g/mol. Its IUPAC name is (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID10635796
Molecular FormulaC10H7BrO4
Molecular Weight271.07 g/mol
Exact Mass269.95
IUPAC Name(Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(Br)c1
InChIInChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,12H,(H,14,15)/b8-5-
InChIKeyRSUKNFVVHKLNHE-YVMONPNESA-N
XLogP2.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 10635796) is (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cccc(Br)c1.
What is the InChIKey of (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is RSUKNFVVHKLNHE-YVMONPNESA-N. The full InChI is InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,12H,(H,14,15)/b8-5-.
What are the key properties of (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 271.07 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 10635796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).