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

C5H5BrO2 — CID 14708620

IUPAC3-bromo-2-methyl-2H-furan-5-one
SMILESCC1OC(=O)C=C1Br
InChIInChI=1S/C5H5BrO2/c1-3-4(6)2-5(7)8-3/h2-3H,1H3
InChIKeyMQCLMEAACJZVSR-UHFFFAOYSA-N
MW177.00 g/mol
LogP1.21
Rot. Bonds

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

3-bromo-2-methyl-2H-furan-5-one (PubChem CID 14708620) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is 3-bromo-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-2-methyl-2H-furan-5-one
PubChem CID14708620
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name3-bromo-2-methyl-2H-furan-5-one
SMILESCC1OC(=O)C=C1Br
InChIInChI=1S/C5H5BrO2/c1-3-4(6)2-5(7)8-3/h2-3H,1H3
InChIKeyMQCLMEAACJZVSR-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-2H-furan-5-one?
The IUPAC name of 3-bromo-2-methyl-2H-furan-5-one (CID 14708620) is 3-bromo-2-methyl-2H-furan-5-one.
What is the SMILES notation for 3-bromo-2-methyl-2H-furan-5-one?
The canonical SMILES for 3-bromo-2-methyl-2H-furan-5-one is CC1OC(=O)C=C1Br.
What is the InChIKey of 3-bromo-2-methyl-2H-furan-5-one?
The InChIKey is MQCLMEAACJZVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c1-3-4(6)2-5(7)8-3/h2-3H,1H3.
What are the key properties of 3-bromo-2-methyl-2H-furan-5-one?
3-bromo-2-methyl-2H-furan-5-one has a molecular weight of 177.00 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-2H-furan-5-one is sourced from PubChem (CID 14708620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).