2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane

C13H15ClIN — CID 107641023

IUPAC2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane
SMILESClc1ccc(N2CC3(CCCC3)C2)c(I)c1
InChIInChI=1S/C13H15ClIN/c14-10-3-4-12(11(15)7-10)16-8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8-9H2
InChIKeyRQJUHUFAFMKWKW-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.32
Rot. Bonds1

About 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane

2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane (PubChem CID 107641023) has the molecular formula C13H15ClIN and a molecular weight of 347.63 g/mol. Its IUPAC name is 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane
PubChem CID107641023
Molecular FormulaC13H15ClIN
Molecular Weight347.63 g/mol
Exact Mass346.99
IUPAC Name2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane
SMILESClc1ccc(N2CC3(CCCC3)C2)c(I)c1
InChIInChI=1S/C13H15ClIN/c14-10-3-4-12(11(15)7-10)16-8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8-9H2
InChIKeyRQJUHUFAFMKWKW-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane?
The IUPAC name of 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane (CID 107641023) is 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane?
The canonical SMILES for 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane is Clc1ccc(N2CC3(CCCC3)C2)c(I)c1.
What is the InChIKey of 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane?
The InChIKey is RQJUHUFAFMKWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN/c14-10-3-4-12(11(15)7-10)16-8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8-9H2.
What are the key properties of 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane?
2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane has a molecular weight of 347.63 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-iodophenyl)-2-azaspiro[3.4]octane is sourced from PubChem (CID 107641023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).