2-(2-bromo-5-oxofuran-2-yl)acetic acid

C6H5BrO4 — CID 102268884

IUPAC2-(2-bromo-5-oxofuran-2-yl)acetic acid
SMILESO=C(O)CC1(Br)C=CC(=O)O1
InChIInChI=1S/C6H5BrO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)
InChIKeyRHPZJOQNTJAOCU-UHFFFAOYSA-N
MW221.01 g/mol
LogP0.67
Rot. Bonds2

About 2-(2-bromo-5-oxofuran-2-yl)acetic acid

2-(2-bromo-5-oxofuran-2-yl)acetic acid (PubChem CID 102268884) has the molecular formula C6H5BrO4 and a molecular weight of 221.01 g/mol. Its IUPAC name is 2-(2-bromo-5-oxofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-5-oxofuran-2-yl)acetic acid
PubChem CID102268884
Molecular FormulaC6H5BrO4
Molecular Weight221.01 g/mol
Exact Mass219.94
IUPAC Name2-(2-bromo-5-oxofuran-2-yl)acetic acid
SMILESO=C(O)CC1(Br)C=CC(=O)O1
InChIInChI=1S/C6H5BrO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)
InChIKeyRHPZJOQNTJAOCU-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

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid
CID 25244291
[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate
CID 101078741
(5R)-5-hydroxy-5-[(2S)-2-hydroxy-5-oxofuran-2-yl]furan-2-one
CID 95562580
(5R)-5-hydroxy-5-(2-phenylethyl)furan-2-one
CID 129363713
(5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one
CID 135064695
(2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid
CID 21125848
5,5,6,6-tetramethylpyran-2-one
CID 141046909
2-[(5R)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]acetic acid
CID 86707728
2-[(10E)-4-hydroxy-3,6,9,12-tetraoxo-1,2,7,8-tetraoxacyclododec-10-en-4-yl]acetic acid
CID 139935736
2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid
CID 21477334
2-(2,4-dimethyl-1,3-dioxol-2-yl)acetic acid
CID 141319368
2-(2-hydroxy-3H-furan-2-yl)acetic acid
CID 141431436

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-oxofuran-2-yl)acetic acid?
The IUPAC name of 2-(2-bromo-5-oxofuran-2-yl)acetic acid (CID 102268884) is 2-(2-bromo-5-oxofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(2-bromo-5-oxofuran-2-yl)acetic acid?
The canonical SMILES for 2-(2-bromo-5-oxofuran-2-yl)acetic acid is O=C(O)CC1(Br)C=CC(=O)O1.
What is the InChIKey of 2-(2-bromo-5-oxofuran-2-yl)acetic acid?
The InChIKey is RHPZJOQNTJAOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9).
What are the key properties of 2-(2-bromo-5-oxofuran-2-yl)acetic acid?
2-(2-bromo-5-oxofuran-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-(2-bromo-5-oxofuran-2-yl)acetic acid is sourced from PubChem (CID 102268884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).