(1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one

C6H5BrO2 — CID 14924710

IUPAC(1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1C[C@@H]2O[C@H]1C=C2Br
InChIInChI=1S/C6H5BrO2/c7-3-1-6-4(8)2-5(3)9-6/h1,5-6H,2H2/t5-,6-/m0/s1
InChIKeyRGMSDGHWUWPUHX-WDSKDSINSA-N
MW189.01 g/mol
LogP1.01
Rot. Bonds

About (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one

(1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one (PubChem CID 14924710) has the molecular formula C6H5BrO2 and a molecular weight of 189.01 g/mol. Its IUPAC name is (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
PubChem CID14924710
Molecular FormulaC6H5BrO2
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name(1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1C[C@@H]2O[C@H]1C=C2Br
InChIInChI=1S/C6H5BrO2/c7-3-1-6-4(8)2-5(3)9-6/h1,5-6H,2H2/t5-,6-/m0/s1
InChIKeyRGMSDGHWUWPUHX-WDSKDSINSA-N
XLogP1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one (CID 14924710) is (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one is O=C1C[C@@H]2O[C@H]1C=C2Br.
What is the InChIKey of (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is RGMSDGHWUWPUHX-WDSKDSINSA-N. The full InChI is InChI=1S/C6H5BrO2/c7-3-1-6-4(8)2-5(3)9-6/h1,5-6H,2H2/t5-,6-/m0/s1.
What are the key properties of (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
(1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 189.01 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 14924710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).