4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C7H7BrO2 — CID 12587104

IUPAC4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(Br)C=CC2O1
InChIInChI=1S/C7H7BrO2/c8-5-1-2-6-4(5)3-7(9)10-6/h1-2,4-6H,3H2
InChIKeyBHUJCJUFFPXNTF-UHFFFAOYSA-N
MW203.03 g/mol
LogP1.25
Rot. Bonds

About 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 12587104) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID12587104
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(Br)C=CC2O1
InChIInChI=1S/C7H7BrO2/c8-5-1-2-6-4(5)3-7(9)10-6/h1-2,4-6H,3H2
InChIKeyBHUJCJUFFPXNTF-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

Ctk1B5122
CID 11126247
3,3a,4,6a-Tetrahydro-2H-cyclopenta[b]furan-2-one
CID 556356
(3aS,6S,6aS)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11298633
(3aR,6aS)-3,3a,6,6a-Tetrahydro-2H-1-oxapentalen-2-one
CID 11400761
(3aR,6R,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11356151
(3aS,4S,6aS)-4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 130884936
5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
CID 134900567
(3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 15316596
(3aR,6aS)-6-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 22815899
(3aS,6R,6aS)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 54338203
(3aR,6aR)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 70507883
(3S,3aS,6aR)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 10774495

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 12587104) is 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1CC2C(Br)C=CC2O1.
What is the InChIKey of 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is BHUJCJUFFPXNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2/c8-5-1-2-6-4(5)3-7(9)10-6/h1-2,4-6H,3H2.
What are the key properties of 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 203.03 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 12587104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).