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

C12H10Br2O — CID 22678912

IUPAC3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCc1cc2c(c(Br)c1Br)C1(C)C=CC2O1
InChIInChI=1S/C12H10Br2O/c1-6-5-7-8-3-4-12(2,15-8)9(7)11(14)10(6)13/h3-5,8H,1-2H3
InChIKeyRXGTZPBFAFPCQX-UHFFFAOYSA-N
MW330.02 g/mol
LogP4.38
Rot. Bonds

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

3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 22678912) has the molecular formula C12H10Br2O and a molecular weight of 330.02 g/mol. Its IUPAC name is 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID22678912
Molecular FormulaC12H10Br2O
Molecular Weight330.02 g/mol
Exact Mass327.91
IUPAC Name3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCc1cc2c(c(Br)c1Br)C1(C)C=CC2O1
InChIInChI=1S/C12H10Br2O/c1-6-5-7-8-3-4-12(2,15-8)9(7)11(14)10(6)13/h3-5,8H,1-2H3
InChIKeyRXGTZPBFAFPCQX-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.02
LogP ≤ 54.38
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 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 22678912) is 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is Cc1cc2c(c(Br)c1Br)C1(C)C=CC2O1.
What is the InChIKey of 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is RXGTZPBFAFPCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2O/c1-6-5-7-8-3-4-12(2,15-8)9(7)11(14)10(6)13/h3-5,8H,1-2H3.
What are the key properties of 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 330.02 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 22678912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).