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

C6H5BrO2 — CID 10888714

IUPAC(1R,4R)-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-/m1/s1
InChIKeyRGMSDGHWUWPUHX-PHDIDXHHSA-N
MW189.01 g/mol
LogP1.01
Rot. Bonds

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

(1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one (PubChem CID 10888714) has the molecular formula C6H5BrO2 and a molecular weight of 189.01 g/mol. Its IUPAC name is (1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
PubChem CID10888714
Molecular FormulaC6H5BrO2
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name(1R,4R)-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-/m1/s1
InChIKeyRGMSDGHWUWPUHX-PHDIDXHHSA-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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Related Compounds

7-Oxabicyclo(2.2.1)hept-5-en-2-one
CID 549244
(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 10953449
(1R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 11083853
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dione
CID 143246
(4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 166449212
(1R)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 71408260
6-Bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 168860349
(1R,4S)-6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 10910304
(1R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 12809448
6-Bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 14559174
(1S,4S)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 14924710

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one (CID 10888714) is (1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1R,4R)-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 (1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is RGMSDGHWUWPUHX-PHDIDXHHSA-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-/m1/s1.
What are the key properties of (1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
(1R,4R)-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 (1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 10888714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).