1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne

C6H4I2O — CID 11501103

IUPAC1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne
SMILESIC#CCOCC#CI
InChIInChI=1S/C6H4I2O/c7-3-1-5-9-6-2-4-8/h5-6H2
InChIKeyKHPVZDLWLFKZIK-UHFFFAOYSA-N
MW345.91 g/mol
LogP1.79
Rot. Bonds2

About 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne

1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne (PubChem CID 11501103) has the molecular formula C6H4I2O and a molecular weight of 345.91 g/mol. Its IUPAC name is 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne.

Molecular Properties

Compound Name1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne
PubChem CID11501103
Molecular FormulaC6H4I2O
Molecular Weight345.91 g/mol
Exact Mass345.84
IUPAC Name1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne
SMILESIC#CCOCC#CI
InChIInChI=1S/C6H4I2O/c7-3-1-5-9-6-2-4-8/h5-6H2
InChIKeyKHPVZDLWLFKZIK-UHFFFAOYSA-N
XLogP1.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne 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 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne?
The IUPAC name of 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne (CID 11501103) is 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne.
What is the SMILES notation for 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne?
The canonical SMILES for 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne is IC#CCOCC#CI.
What is the InChIKey of 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne?
The InChIKey is KHPVZDLWLFKZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4I2O/c7-3-1-5-9-6-2-4-8/h5-6H2.
What are the key properties of 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne?
1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne has a molecular weight of 345.91 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(3-iodoprop-2-ynoxy)prop-1-yne is sourced from PubChem (CID 11501103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).