3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane

C15H18ClIO — CID 66343866

IUPAC3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane
SMILESClC1CC(Oc2ccc(I)cc2)C12CCCCC2
InChIInChI=1S/C15H18ClIO/c16-13-10-14(15(13)8-2-1-3-9-15)18-12-6-4-11(17)5-7-12/h4-7,13-14H,1-3,8-10H2
InChIKeyZKEAWASERYNEGH-UHFFFAOYSA-N
MW376.67 g/mol
LogP5.00
Rot. Bonds2

About 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane

3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane (PubChem CID 66343866) has the molecular formula C15H18ClIO and a molecular weight of 376.67 g/mol. Its IUPAC name is 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane
PubChem CID66343866
Molecular FormulaC15H18ClIO
Molecular Weight376.67 g/mol
Exact Mass376.01
IUPAC Name3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane
SMILESClC1CC(Oc2ccc(I)cc2)C12CCCCC2
InChIInChI=1S/C15H18ClIO/c16-13-10-14(15(13)8-2-1-3-9-15)18-12-6-4-11(17)5-7-12/h4-7,13-14H,1-3,8-10H2
InChIKeyZKEAWASERYNEGH-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane?
The IUPAC name of 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane (CID 66343866) is 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane is ClC1CC(Oc2ccc(I)cc2)C12CCCCC2.
What is the InChIKey of 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane?
The InChIKey is ZKEAWASERYNEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClIO/c16-13-10-14(15(13)8-2-1-3-9-15)18-12-6-4-11(17)5-7-12/h4-7,13-14H,1-3,8-10H2.
What are the key properties of 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane?
3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane has a molecular weight of 376.67 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-iodophenoxy)spiro[3.5]nonane is sourced from PubChem (CID 66343866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).