6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

C11H5BrO2 — CID 121217756

IUPAC6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESO=C1Oc2cccc3cc(Br)cc1c23
InChIInChI=1S/C11H5BrO2/c12-7-4-6-2-1-3-9-10(6)8(5-7)11(13)14-9/h1-5H
InChIKeyRCLQWIKIWOMVGZ-UHFFFAOYSA-N
MW249.06 g/mol
LogP3.13
Rot. Bonds

About 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (PubChem CID 121217756) has the molecular formula C11H5BrO2 and a molecular weight of 249.06 g/mol. Its IUPAC name is 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.

Molecular Properties

Compound Name6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
PubChem CID121217756
Molecular FormulaC11H5BrO2
Molecular Weight249.06 g/mol
Exact Mass247.95
IUPAC Name6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESO=C1Oc2cccc3cc(Br)cc1c23
InChIInChI=1S/C11H5BrO2/c12-7-4-6-2-1-3-9-10(6)8(5-7)11(13)14-9/h1-5H
InChIKeyRCLQWIKIWOMVGZ-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The IUPAC name of 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (CID 121217756) is 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.
What is the SMILES notation for 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The canonical SMILES for 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is O=C1Oc2cccc3cc(Br)cc1c23.
What is the InChIKey of 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The InChIKey is RCLQWIKIWOMVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrO2/c12-7-4-6-2-1-3-9-10(6)8(5-7)11(13)14-9/h1-5H.
What are the key properties of 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one has a molecular weight of 249.06 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is sourced from PubChem (CID 121217756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).