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

C7H7BrO4 — CID 10728431

IUPAC2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
SMILESCC1=C(Br)C(=O)OC1CC(=O)O
InChIInChI=1S/C7H7BrO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h4H,2H2,1H3,(H,9,10)
InChIKeyAASJYHFLLHGMBJ-UHFFFAOYSA-N
MW235.03 g/mol
LogP1.06
Rot. Bonds2

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

2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 10728431) has the molecular formula C7H7BrO4 and a molecular weight of 235.03 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID10728431
Molecular FormulaC7H7BrO4
Molecular Weight235.03 g/mol
Exact Mass233.95
IUPAC Name2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
SMILESCC1=C(Br)C(=O)OC1CC(=O)O
InChIInChI=1S/C7H7BrO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h4H,2H2,1H3,(H,9,10)
InChIKeyAASJYHFLLHGMBJ-UHFFFAOYSA-N
XLogP1.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.03
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid (CID 10728431) is 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid is CC1=C(Br)C(=O)OC1CC(=O)O.
What is the InChIKey of 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is AASJYHFLLHGMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h4H,2H2,1H3,(H,9,10).
What are the key properties of 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid?
2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid has a molecular weight of 235.03 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 10728431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).