4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C15H11BrCl2 — CID 126537892

IUPAC4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1Cl)CCc1cccc(Br)c1C2
InChIInChI=1S/C15H11BrCl2/c16-13-3-1-2-9-4-6-11-10(8-12(9)13)5-7-14(17)15(11)18/h1-3,5,7H,4,6,8H2
InChIKeyUMEOUAPUXWLBPB-UHFFFAOYSA-N
MW342.06 g/mol
LogP5.45
Rot. Bonds

About 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 126537892) has the molecular formula C15H11BrCl2 and a molecular weight of 342.06 g/mol. Its IUPAC name is 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID126537892
Molecular FormulaC15H11BrCl2
Molecular Weight342.06 g/mol
Exact Mass339.94
IUPAC Name4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1Cl)CCc1cccc(Br)c1C2
InChIInChI=1S/C15H11BrCl2/c16-13-3-1-2-9-4-6-11-10(8-12(9)13)5-7-14(17)15(11)18/h1-3,5,7H,4,6,8H2
InChIKeyUMEOUAPUXWLBPB-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.06
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 126537892) is 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1Cl)CCc1cccc(Br)c1C2.
What is the InChIKey of 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is UMEOUAPUXWLBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2/c16-13-3-1-2-9-4-6-11-10(8-12(9)13)5-7-14(17)15(11)18/h1-3,5,7H,4,6,8H2.
What are the key properties of 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 342.06 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-12,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 126537892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).