3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

C7H2BrClO2 — CID 175739500

IUPAC3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
SMILESO=C1Oc2ccc(Br)c(Cl)c21
InChIInChI=1S/C7H2BrClO2/c8-3-1-2-4-5(6(3)9)7(10)11-4/h1-2H
InChIKeyBZKRRLKUXTWZPC-UHFFFAOYSA-N
MW233.45 g/mol
LogP2.64
Rot. Bonds

About 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one (PubChem CID 175739500) has the molecular formula C7H2BrClO2 and a molecular weight of 233.45 g/mol. Its IUPAC name is 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one.

Molecular Properties

Compound Name3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
PubChem CID175739500
Molecular FormulaC7H2BrClO2
Molecular Weight233.45 g/mol
Exact Mass231.89
IUPAC Name3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
SMILESO=C1Oc2ccc(Br)c(Cl)c21
InChIInChI=1S/C7H2BrClO2/c8-3-1-2-4-5(6(3)9)7(10)11-4/h1-2H
InChIKeyBZKRRLKUXTWZPC-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The IUPAC name of 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one (CID 175739500) is 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one.
What is the SMILES notation for 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The canonical SMILES for 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one is O=C1Oc2ccc(Br)c(Cl)c21.
What is the InChIKey of 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The InChIKey is BZKRRLKUXTWZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClO2/c8-3-1-2-4-5(6(3)9)7(10)11-4/h1-2H.
What are the key properties of 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one has a molecular weight of 233.45 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one is sourced from PubChem (CID 175739500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).