4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C10H9BrO — CID 90076640

IUPAC4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESBrc1ccc2c(c1)C1CCC2O1
InChIInChI=1S/C10H9BrO/c11-6-1-2-7-8(5-6)10-4-3-9(7)12-10/h1-2,5,9-10H,3-4H2
InChIKeyNDPRZZHSPKHJJP-UHFFFAOYSA-N
MW225.08 g/mol
LogP3.36
Rot. Bonds

About 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 90076640) has the molecular formula C10H9BrO and a molecular weight of 225.08 g/mol. Its IUPAC name is 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID90076640
Molecular FormulaC10H9BrO
Molecular Weight225.08 g/mol
Exact Mass223.98
IUPAC Name4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESBrc1ccc2c(c1)C1CCC2O1
InChIInChI=1S/C10H9BrO/c11-6-1-2-7-8(5-6)10-4-3-9(7)12-10/h1-2,5,9-10H,3-4H2
InChIKeyNDPRZZHSPKHJJP-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 90076640) is 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is Brc1ccc2c(c1)C1CCC2O1.
What is the InChIKey of 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is NDPRZZHSPKHJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c11-6-1-2-7-8(5-6)10-4-3-9(7)12-10/h1-2,5,9-10H,3-4H2.
What are the key properties of 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 225.08 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 90076640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).