(2-bromo-5-oxo-2H-furan-3-yl) acetate

C6H5BrO4 — CID 14526742

IUPAC(2-bromo-5-oxo-2H-furan-3-yl) acetate
SMILESCC(=O)OC1=CC(=O)OC1Br
InChIInChI=1S/C6H5BrO4/c1-3(8)10-4-2-5(9)11-6(4)7/h2,6H,1H3
InChIKeyMPPSNKUWIGDWES-UHFFFAOYSA-N
MW221.01 g/mol
LogP0.71
Rot. Bonds1

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

(2-bromo-5-oxo-2H-furan-3-yl) acetate (PubChem CID 14526742) has the molecular formula C6H5BrO4 and a molecular weight of 221.01 g/mol. Its IUPAC name is (2-bromo-5-oxo-2H-furan-3-yl) acetate.

Molecular Properties

Compound Name(2-bromo-5-oxo-2H-furan-3-yl) acetate
PubChem CID14526742
Molecular FormulaC6H5BrO4
Molecular Weight221.01 g/mol
Exact Mass219.94
IUPAC Name(2-bromo-5-oxo-2H-furan-3-yl) acetate
SMILESCC(=O)OC1=CC(=O)OC1Br
InChIInChI=1S/C6H5BrO4/c1-3(8)10-4-2-5(9)11-6(4)7/h2,6H,1H3
InChIKeyMPPSNKUWIGDWES-UHFFFAOYSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.01
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
CID 138976903
3-methoxy-2-prop-1-en-2-yl-2H-furan-5-one
CID 117066646
(3-oxo-2-azabicyclo[2.2.0]hex-5-en-5-yl) acetate
CID 13163113
(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate
CID 144795396
(4-acetyloxy-2,5-dioxofuran-3-yl) acetate
CID 8597
2-methyl-3-propan-2-yloxy-2H-furan-5-one
CID 10678466
[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
CID 101069328
(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate
CID 142859283
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
(5-methylidene-2-oxofuran-3-yl) acetate
CID 11062591
(3-acetyloxy-2-methoxy-2H-pyran-6-yl)methyl acetate
CID 67724613

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-oxo-2H-furan-3-yl) acetate?
The IUPAC name of (2-bromo-5-oxo-2H-furan-3-yl) acetate (CID 14526742) is (2-bromo-5-oxo-2H-furan-3-yl) acetate.
What is the SMILES notation for (2-bromo-5-oxo-2H-furan-3-yl) acetate?
The canonical SMILES for (2-bromo-5-oxo-2H-furan-3-yl) acetate is CC(=O)OC1=CC(=O)OC1Br.
What is the InChIKey of (2-bromo-5-oxo-2H-furan-3-yl) acetate?
The InChIKey is MPPSNKUWIGDWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO4/c1-3(8)10-4-2-5(9)11-6(4)7/h2,6H,1H3.
What are the key properties of (2-bromo-5-oxo-2H-furan-3-yl) acetate?
(2-bromo-5-oxo-2H-furan-3-yl) acetate has a molecular weight of 221.01 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-oxo-2H-furan-3-yl) acetate is sourced from PubChem (CID 14526742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).