5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C10H4Br2N2O — CID 118329879

IUPAC5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESBrc1cnc2c(c1)oc1cc(Br)ncc12
InChIInChI=1S/C10H4Br2N2O/c11-5-1-8-10(14-3-5)6-4-13-9(12)2-7(6)15-8/h1-4H
InChIKeyFACPRPJETWLUCL-UHFFFAOYSA-N
MW327.96 g/mol
LogP3.90
Rot. Bonds

About 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 118329879) has the molecular formula C10H4Br2N2O and a molecular weight of 327.96 g/mol. Its IUPAC name is 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID118329879
Molecular FormulaC10H4Br2N2O
Molecular Weight327.96 g/mol
Exact Mass325.87
IUPAC Name5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESBrc1cnc2c(c1)oc1cc(Br)ncc12
InChIInChI=1S/C10H4Br2N2O/c11-5-1-8-10(14-3-5)6-4-13-9(12)2-7(6)15-8/h1-4H
InChIKeyFACPRPJETWLUCL-UHFFFAOYSA-N
XLogP3.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.96
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 118329879) is 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Brc1cnc2c(c1)oc1cc(Br)ncc12.
What is the InChIKey of 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is FACPRPJETWLUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br2N2O/c11-5-1-8-10(14-3-5)6-4-13-9(12)2-7(6)15-8/h1-4H.
What are the key properties of 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 327.96 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dibromo-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 118329879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).