3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C11H9BrO — CID 134967566

IUPAC3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCc1ccc2c(c1Br)C1C=CC2O1
InChIInChI=1S/C11H9BrO/c1-6-2-3-7-8-4-5-9(13-8)10(7)11(6)12/h2-5,8-9H,1H3
InChIKeyJYQYYVPAISGZGK-UHFFFAOYSA-N
MW237.10 g/mol
LogP3.44
Rot. Bonds

About 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 134967566) has the molecular formula C11H9BrO and a molecular weight of 237.10 g/mol. Its IUPAC name is 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID134967566
Molecular FormulaC11H9BrO
Molecular Weight237.10 g/mol
Exact Mass235.98
IUPAC Name3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCc1ccc2c(c1Br)C1C=CC2O1
InChIInChI=1S/C11H9BrO/c1-6-2-3-7-8-4-5-9(13-8)10(7)11(6)12/h2-5,8-9H,1H3
InChIKeyJYQYYVPAISGZGK-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 134967566) is 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is Cc1ccc2c(c1Br)C1C=CC2O1.
What is the InChIKey of 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is JYQYYVPAISGZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO/c1-6-2-3-7-8-4-5-9(13-8)10(7)11(6)12/h2-5,8-9H,1H3.
What are the key properties of 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 237.10 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 134967566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).