3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C13H13BrO2 — CID 85168471

IUPAC3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCOc1ccc2c(c1Br)C1(C)C=CC2(C)O1
InChIInChI=1S/C13H13BrO2/c1-12-6-7-13(2,16-12)10-8(12)4-5-9(15-3)11(10)14/h4-7H,1-3H3
InChIKeyIVDROPADJNYYPO-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.49
Rot. Bonds1

About 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 85168471) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID85168471
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCOc1ccc2c(c1Br)C1(C)C=CC2(C)O1
InChIInChI=1S/C13H13BrO2/c1-12-6-7-13(2,16-12)10-8(12)4-5-9(15-3)11(10)14/h4-7H,1-3H3
InChIKeyIVDROPADJNYYPO-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 85168471) is 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is COc1ccc2c(c1Br)C1(C)C=CC2(C)O1.
What is the InChIKey of 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is IVDROPADJNYYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-12-6-7-13(2,16-12)10-8(12)4-5-9(15-3)11(10)14/h4-7H,1-3H3.
What are the key properties of 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 281.15 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 85168471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).