3-bromo-5-methylidene-4-prop-2-enylfuran-2-one

C8H7BrO2 — CID 69175077

IUPAC3-bromo-5-methylidene-4-prop-2-enylfuran-2-one
SMILESC=CCC1=C(Br)C(=O)OC1=C
InChIInChI=1S/C8H7BrO2/c1-3-4-6-5(2)11-8(10)7(6)9/h3H,1-2,4H2
InChIKeyLKLXKLSMUAHWIQ-UHFFFAOYSA-N
MW215.05 g/mol
LogP2.28
Rot. Bonds2

About 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one

3-bromo-5-methylidene-4-prop-2-enylfuran-2-one (PubChem CID 69175077) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one.

Molecular Properties

Compound Name3-bromo-5-methylidene-4-prop-2-enylfuran-2-one
PubChem CID69175077
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name3-bromo-5-methylidene-4-prop-2-enylfuran-2-one
SMILESC=CCC1=C(Br)C(=O)OC1=C
InChIInChI=1S/C8H7BrO2/c1-3-4-6-5(2)11-8(10)7(6)9/h3H,1-2,4H2
InChIKeyLKLXKLSMUAHWIQ-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one?
The IUPAC name of 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one (CID 69175077) is 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one.
What is the SMILES notation for 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one?
The canonical SMILES for 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one is C=CCC1=C(Br)C(=O)OC1=C.
What is the InChIKey of 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one?
The InChIKey is LKLXKLSMUAHWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-3-4-6-5(2)11-8(10)7(6)9/h3H,1-2,4H2.
What are the key properties of 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one?
3-bromo-5-methylidene-4-prop-2-enylfuran-2-one has a molecular weight of 215.05 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylidene-4-prop-2-enylfuran-2-one is sourced from PubChem (CID 69175077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).