2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid

C6H5BrO5 — CID 54677396

IUPAC2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C(O)CC1OC(=O)C(Br)=C1O
InChIInChI=1S/C6H5BrO5/c7-4-5(10)2(1-3(8)9)12-6(4)11/h2,10H,1H2,(H,8,9)
InChIKeyUNPDFLWQGRTEQL-UHFFFAOYSA-N
MW237.00 g/mol
LogP0.55
Rot. Bonds2

About 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid

2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 54677396) has the molecular formula C6H5BrO5 and a molecular weight of 237.00 g/mol. Its IUPAC name is 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID54677396
Molecular FormulaC6H5BrO5
Molecular Weight237.00 g/mol
Exact Mass235.93
IUPAC Name2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C(O)CC1OC(=O)C(Br)=C1O
InChIInChI=1S/C6H5BrO5/c7-4-5(10)2(1-3(8)9)12-6(4)11/h2,10H,1H2,(H,8,9)
InChIKeyUNPDFLWQGRTEQL-UHFFFAOYSA-N
XLogP0.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.00
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid (CID 54677396) is 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid is O=C(O)CC1OC(=O)C(Br)=C1O.
What is the InChIKey of 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is UNPDFLWQGRTEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO5/c7-4-5(10)2(1-3(8)9)12-6(4)11/h2,10H,1H2,(H,8,9).
What are the key properties of 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid?
2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid has a molecular weight of 237.00 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 54677396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).