2-bromo-3-methoxy-2H-furan-5-one

C5H5BrO3 — CID 12886071

IUPAC2-bromo-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)OC1Br
InChIInChI=1S/C5H5BrO3/c1-8-3-2-4(7)9-5(3)6/h2,5H,1H3
InChIKeyVURDWORGZRAFPL-UHFFFAOYSA-N
MW193.00 g/mol
LogP0.79
Rot. Bonds1

About 2-bromo-3-methoxy-2H-furan-5-one

2-bromo-3-methoxy-2H-furan-5-one (PubChem CID 12886071) has the molecular formula C5H5BrO3 and a molecular weight of 193.00 g/mol. Its IUPAC name is 2-bromo-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name2-bromo-3-methoxy-2H-furan-5-one
PubChem CID12886071
Molecular FormulaC5H5BrO3
Molecular Weight193.00 g/mol
Exact Mass191.94
IUPAC Name2-bromo-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)OC1Br
InChIInChI=1S/C5H5BrO3/c1-8-3-2-4(7)9-5(3)6/h2,5H,1H3
InChIKeyVURDWORGZRAFPL-UHFFFAOYSA-N
XLogP0.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.00
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-2,5-dihydrofuran-2-one
CID 643477
ethyl (Z)-4-bromo-3-ethoxybut-2-enoate
CID 5708790
Ethyl 4-bromo-3-ethoxybut-2-enoate
CID 2777174
Ethyl 4-bromo-3-ethoxy-2-butenoate
CID 6376123
(E)-3-Methoxy-4-bromo-2-butenoic acid ethyl ester
CID 11206832
3-bromo-4-methoxy-5H-furan-2-one
CID 817071
trans-2-Butenoic acid, 4-bromo-3-methoxy-, methyl ester
CID 5374500
Ethyl 4-bromo-3-methoxybut-2-enoate
CID 5374558
4-ethoxy-2(5H)-furanone
CID 10866347
5-Oxo-2,5-dihydrofuran-3-yl acetate
CID 12565887
4-Propoxyfuran-2(5H)-one
CID 13987376
cis-2-Butenoic acid, 4-bromo-3-methoxy-, methyl ester
CID 5374557

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methoxy-2H-furan-5-one?
The IUPAC name of 2-bromo-3-methoxy-2H-furan-5-one (CID 12886071) is 2-bromo-3-methoxy-2H-furan-5-one.
What is the SMILES notation for 2-bromo-3-methoxy-2H-furan-5-one?
The canonical SMILES for 2-bromo-3-methoxy-2H-furan-5-one is COC1=CC(=O)OC1Br.
What is the InChIKey of 2-bromo-3-methoxy-2H-furan-5-one?
The InChIKey is VURDWORGZRAFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO3/c1-8-3-2-4(7)9-5(3)6/h2,5H,1H3.
What are the key properties of 2-bromo-3-methoxy-2H-furan-5-one?
2-bromo-3-methoxy-2H-furan-5-one has a molecular weight of 193.00 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-2H-furan-5-one is sourced from PubChem (CID 12886071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).