2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid

C10H9BrO5 — CID 117466574

IUPAC2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid
SMILESCOc1cc(Br)c(C)c(C(=O)C(=O)O)c1O
InChIInChI=1S/C10H9BrO5/c1-4-5(11)3-6(16-2)8(12)7(4)9(13)10(14)15/h3,12H,1-2H3,(H,14,15)
InChIKeyBZMJFPMDHCPJAO-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.74
Rot. Bonds3

About 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid

2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid (PubChem CID 117466574) has the molecular formula C10H9BrO5 and a molecular weight of 289.08 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid
PubChem CID117466574
Molecular FormulaC10H9BrO5
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Name2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid
SMILESCOc1cc(Br)c(C)c(C(=O)C(=O)O)c1O
InChIInChI=1S/C10H9BrO5/c1-4-5(11)3-6(16-2)8(12)7(4)9(13)10(14)15/h3,12H,1-2H3,(H,14,15)
InChIKeyBZMJFPMDHCPJAO-UHFFFAOYSA-N
XLogP1.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid (CID 117466574) is 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid is COc1cc(Br)c(C)c(C(=O)C(=O)O)c1O.
What is the InChIKey of 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid?
The InChIKey is BZMJFPMDHCPJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO5/c1-4-5(11)3-6(16-2)8(12)7(4)9(13)10(14)15/h3,12H,1-2H3,(H,14,15).
What are the key properties of 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid?
2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid has a molecular weight of 289.08 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117466574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).