6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one

C7H7BrO2 — CID 168860349

IUPAC6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=C(Br)C(O1)C(=O)C2
InChIInChI=1S/C7H7BrO2/c1-7-2-4(8)6(10-7)5(9)3-7/h2,6H,3H2,1H3
InChIKeyGKCXEVGLJPPICV-UHFFFAOYSA-N
MW203.03 g/mol
LogP1.40
Rot. Bonds

About 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one

6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one (PubChem CID 168860349) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
PubChem CID168860349
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=C(Br)C(O1)C(=O)C2
InChIInChI=1S/C7H7BrO2/c1-7-2-4(8)6(10-7)5(9)3-7/h2,6H,3H2,1H3
InChIKeyGKCXEVGLJPPICV-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one (CID 168860349) is 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one is CC12C=C(Br)C(O1)C(=O)C2.
What is the InChIKey of 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is GKCXEVGLJPPICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2/c1-7-2-4(8)6(10-7)5(9)3-7/h2,6H,3H2,1H3.
What are the key properties of 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one?
6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 203.03 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 168860349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).