1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one

C14H13BrCl2O2 — CID 107662241

IUPAC1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one
SMILESO=C1CC(Oc2cc(Cl)c(Br)cc2Cl)C12CCCC2
InChIInChI=1S/C14H13BrCl2O2/c15-8-5-10(17)11(6-9(8)16)19-13-7-12(18)14(13)3-1-2-4-14/h5-6,13H,1-4,7H2
InChIKeyAILJCGSNKZOYHW-UHFFFAOYSA-N
MW364.07 g/mol
LogP5.04
Rot. Bonds2

About 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one

1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one (PubChem CID 107662241) has the molecular formula C14H13BrCl2O2 and a molecular weight of 364.07 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one.

Molecular Properties

Compound Name1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one
PubChem CID107662241
Molecular FormulaC14H13BrCl2O2
Molecular Weight364.07 g/mol
Exact Mass361.95
IUPAC Name1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one
SMILESO=C1CC(Oc2cc(Cl)c(Br)cc2Cl)C12CCCC2
InChIInChI=1S/C14H13BrCl2O2/c15-8-5-10(17)11(6-9(8)16)19-13-7-12(18)14(13)3-1-2-4-14/h5-6,13H,1-4,7H2
InChIKeyAILJCGSNKZOYHW-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.07
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one?
The IUPAC name of 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one (CID 107662241) is 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one.
What is the SMILES notation for 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one?
The canonical SMILES for 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one is O=C1CC(Oc2cc(Cl)c(Br)cc2Cl)C12CCCC2.
What is the InChIKey of 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one?
The InChIKey is AILJCGSNKZOYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2O2/c15-8-5-10(17)11(6-9(8)16)19-13-7-12(18)14(13)3-1-2-4-14/h5-6,13H,1-4,7H2.
What are the key properties of 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one?
1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one has a molecular weight of 364.07 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one is sourced from PubChem (CID 107662241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).