5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C15H10BrIO — CID 69410946

IUPAC5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2cc(Br)ccc2CCc2c(I)cccc21
InChIInChI=1S/C15H10BrIO/c16-10-6-4-9-5-7-11-12(2-1-3-14(11)17)15(18)13(9)8-10/h1-4,6,8H,5,7H2
InChIKeyOUEDAPDARZIDPK-UHFFFAOYSA-N
MW413.05 g/mol
LogP4.38
Rot. Bonds

About 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 69410946) has the molecular formula C15H10BrIO and a molecular weight of 413.05 g/mol. Its IUPAC name is 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID69410946
Molecular FormulaC15H10BrIO
Molecular Weight413.05 g/mol
Exact Mass411.90
IUPAC Name5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2cc(Br)ccc2CCc2c(I)cccc21
InChIInChI=1S/C15H10BrIO/c16-10-6-4-9-5-7-11-12(2-1-3-14(11)17)15(18)13(9)8-10/h1-4,6,8H,5,7H2
InChIKeyOUEDAPDARZIDPK-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.05
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 69410946) is 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2cc(Br)ccc2CCc2c(I)cccc21.
What is the InChIKey of 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is OUEDAPDARZIDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrIO/c16-10-6-4-9-5-7-11-12(2-1-3-14(11)17)15(18)13(9)8-10/h1-4,6,8H,5,7H2.
What are the key properties of 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 413.05 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 5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 69410946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).