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

C6H5BrO4 — CID 14602994

IUPAC2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C(O)CC1OC(=O)C=C1Br
InChIInChI=1S/C6H5BrO4/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4H,2H2,(H,8,9)
InChIKeyUVHGFRISCUNQTG-UHFFFAOYSA-N
MW221.01 g/mol
LogP0.67
Rot. Bonds2

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

2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 14602994) has the molecular formula C6H5BrO4 and a molecular weight of 221.01 g/mol. Its IUPAC name is 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID14602994
Molecular FormulaC6H5BrO4
Molecular Weight221.01 g/mol
Exact Mass219.94
IUPAC Name2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid
SMILESO=C(O)CC1OC(=O)C=C1Br
InChIInChI=1S/C6H5BrO4/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4H,2H2,(H,8,9)
InChIKeyUVHGFRISCUNQTG-UHFFFAOYSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.01
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid (CID 14602994) is 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid is O=C(O)CC1OC(=O)C=C1Br.
What is the InChIKey of 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is UVHGFRISCUNQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO4/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4H,2H2,(H,8,9).
What are the key properties of 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid?
2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid has a molecular weight of 221.01 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 14602994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).