2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid

C12H11BrO7 — CID 150599938

IUPAC2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid
SMILESO=C(CC(O)(C(=O)O)C(O)(Br)C(=O)O)c1ccccc1
InChIInChI=1S/C12H11BrO7/c13-12(20,10(17)18)11(19,9(15)16)6-8(14)7-4-2-1-3-5-7/h1-5,19-20H,6H2,(H,15,16)(H,17,18)
InChIKeyIRQRHESSAOXZBG-UHFFFAOYSA-N
MW347.12 g/mol
LogP0.24
Rot. Bonds6

About 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid

2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid (PubChem CID 150599938) has the molecular formula C12H11BrO7 and a molecular weight of 347.12 g/mol. Its IUPAC name is 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid.

Molecular Properties

Compound Name2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid
PubChem CID150599938
Molecular FormulaC12H11BrO7
Molecular Weight347.12 g/mol
Exact Mass345.97
IUPAC Name2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid
SMILESO=C(CC(O)(C(=O)O)C(O)(Br)C(=O)O)c1ccccc1
InChIInChI=1S/C12H11BrO7/c13-12(20,10(17)18)11(19,9(15)16)6-8(14)7-4-2-1-3-5-7/h1-5,19-20H,6H2,(H,15,16)(H,17,18)
InChIKeyIRQRHESSAOXZBG-UHFFFAOYSA-N
XLogP0.24
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid?
The IUPAC name of 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid (CID 150599938) is 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid.
What is the SMILES notation for 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid?
The canonical SMILES for 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid is O=C(CC(O)(C(=O)O)C(O)(Br)C(=O)O)c1ccccc1.
What is the InChIKey of 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid?
The InChIKey is IRQRHESSAOXZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO7/c13-12(20,10(17)18)11(19,9(15)16)6-8(14)7-4-2-1-3-5-7/h1-5,19-20H,6H2,(H,15,16)(H,17,18).
What are the key properties of 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid?
2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid has a molecular weight of 347.12 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,3-dihydroxy-3-phenacylbutanedioic acid is sourced from PubChem (CID 150599938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).