3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane

C14H15Br2ClO — CID 66345711

IUPAC3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane
SMILESClC1CC(Oc2c(Br)cccc2Br)C12CCCC2
InChIInChI=1S/C14H15Br2ClO/c15-9-4-3-5-10(16)13(9)18-12-8-11(17)14(12)6-1-2-7-14/h3-5,11-12H,1-2,6-8H2
InChIKeyURBOUONAVCKKBA-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.53
Rot. Bonds2

About 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane

3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane (PubChem CID 66345711) has the molecular formula C14H15Br2ClO and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane
PubChem CID66345711
Molecular FormulaC14H15Br2ClO
Molecular Weight394.53 g/mol
Exact Mass391.92
IUPAC Name3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane
SMILESClC1CC(Oc2c(Br)cccc2Br)C12CCCC2
InChIInChI=1S/C14H15Br2ClO/c15-9-4-3-5-10(16)13(9)18-12-8-11(17)14(12)6-1-2-7-14/h3-5,11-12H,1-2,6-8H2
InChIKeyURBOUONAVCKKBA-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane?
The IUPAC name of 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane (CID 66345711) is 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane?
The canonical SMILES for 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane is ClC1CC(Oc2c(Br)cccc2Br)C12CCCC2.
What is the InChIKey of 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane?
The InChIKey is URBOUONAVCKKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2ClO/c15-9-4-3-5-10(16)13(9)18-12-8-11(17)14(12)6-1-2-7-14/h3-5,11-12H,1-2,6-8H2.
What are the key properties of 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane?
3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane has a molecular weight of 394.53 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane is sourced from PubChem (CID 66345711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).