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

C6H5BrO2 — CID 14559174

IUPAC6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1CC2C=C(Br)C1O2
InChIInChI=1S/C6H5BrO2/c7-4-1-3-2-5(8)6(4)9-3/h1,3,6H,2H2
InChIKeyMTUVMAFZGZHNEW-UHFFFAOYSA-N
MW189.01 g/mol
LogP1.01
Rot. Bonds

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

6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one (PubChem CID 14559174) has the molecular formula C6H5BrO2 and a molecular weight of 189.01 g/mol. Its IUPAC name is 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
PubChem CID14559174
Molecular FormulaC6H5BrO2
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1CC2C=C(Br)C1O2
InChIInChI=1S/C6H5BrO2/c7-4-1-3-2-5(8)6(4)9-3/h1,3,6H,2H2
InChIKeyMTUVMAFZGZHNEW-UHFFFAOYSA-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 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one (CID 14559174) is 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one is O=C1CC2C=C(Br)C1O2.
What is the InChIKey of 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is MTUVMAFZGZHNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2/c7-4-1-3-2-5(8)6(4)9-3/h1,3,6H,2H2.
What are the key properties of 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one?
6-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 6-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 14559174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).