2(5H)-Furanone, 3-(bromomethyl)-

C5H5BrO2 — CID 12258901

IUPAC4-(bromomethyl)-2H-furan-5-one
SMILESC1C=C(C(=O)O1)CBr
InChIInChI=1S/C5H5BrO2/c6-3-4-1-2-8-5(4)7/h1H,2-3H2
InChIKeyQRKZLCZRWJJOFS-UHFFFAOYSA-N
MW177.00 g/mol
LogP0.80
Rot. Bonds1

About 2(5H)-Furanone, 3-(bromomethyl)-

2(5H)-Furanone, 3-(bromomethyl)- (PubChem CID 12258901) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is 4-(bromomethyl)-2H-furan-5-one.

Molecular Properties

Compound Name2(5H)-Furanone, 3-(bromomethyl)-
PubChem CID12258901
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name4-(bromomethyl)-2H-furan-5-one
SMILESC1C=C(C(=O)O1)CBr
InChIInChI=1S/C5H5BrO2/c6-3-4-1-2-8-5(4)7/h1H,2-3H2
InChIKeyQRKZLCZRWJJOFS-UHFFFAOYSA-N
XLogP0.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity139

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2(5H)-furanone
CID 30945
ethyl (2E)-4-bromo-3-methylbut-2-enoate
CID 11095793
4-(Bromomethyl)-2,5-dihydrofuran-2-one
CID 590264
Dimethyl bromomethylfumarate
CID 10466666
2,5-Furandione, 3-(bromomethyl)-
CID 10987076
Methyl(2E)-4-bromo-2-methylbut-2-enoate
CID 10910383
5-Bromofuran-2(5H)-one
CID 12258907
Methyl 4-bromo-3-methoxycarbonylcrotonate
CID 12459984
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
2(5H)-Furanone, 5-bromo-3-methyl-
CID 10866881
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
Methyl 2-bromomethylcrotonate
CID 11019705

Frequently Asked Questions

What is the IUPAC name of 2(5H)-Furanone, 3-(bromomethyl)-?
The IUPAC name of 2(5H)-Furanone, 3-(bromomethyl)- (CID 12258901) is 4-(bromomethyl)-2H-furan-5-one.
What is the SMILES notation for 2(5H)-Furanone, 3-(bromomethyl)-?
The canonical SMILES for 2(5H)-Furanone, 3-(bromomethyl)- is C1C=C(C(=O)O1)CBr.
What is the InChIKey of 2(5H)-Furanone, 3-(bromomethyl)-?
The InChIKey is QRKZLCZRWJJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c6-3-4-1-2-8-5(4)7/h1H,2-3H2.
What are the key properties of 2(5H)-Furanone, 3-(bromomethyl)-?
2(5H)-Furanone, 3-(bromomethyl)- has a molecular weight of 177.00 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2(5H)-Furanone, 3-(bromomethyl)- is sourced from PubChem (CID 12258901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).