3-iodoprop-1-ynyl carbamoperoxoate

C4H4INO3 — CID 88504916

IUPAC3-iodoprop-1-ynyl carbamoperoxoate
SMILESNC(=O)OOC#CCI
InChIInChI=1S/C4H4INO3/c5-2-1-3-8-9-4(6)7/h2H2,(H2,6,7)
InChIKeyQXGABOOWIZKEEZ-UHFFFAOYSA-N
MW240.98 g/mol
LogP0.41
Rot. Bonds1

About 3-iodoprop-1-ynyl carbamoperoxoate

3-iodoprop-1-ynyl carbamoperoxoate (PubChem CID 88504916) has the molecular formula C4H4INO3 and a molecular weight of 240.98 g/mol. Its IUPAC name is 3-iodoprop-1-ynyl carbamoperoxoate.

Molecular Properties

Compound Name3-iodoprop-1-ynyl carbamoperoxoate
PubChem CID88504916
Molecular FormulaC4H4INO3
Molecular Weight240.98 g/mol
Exact Mass240.92
IUPAC Name3-iodoprop-1-ynyl carbamoperoxoate
SMILESNC(=O)OOC#CCI
InChIInChI=1S/C4H4INO3/c5-2-1-3-8-9-4(6)7/h2H2,(H2,6,7)
InChIKeyQXGABOOWIZKEEZ-UHFFFAOYSA-N
XLogP0.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.98
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-1-ynyl carbamoperoxoate?
The IUPAC name of 3-iodoprop-1-ynyl carbamoperoxoate (CID 88504916) is 3-iodoprop-1-ynyl carbamoperoxoate.
What is the SMILES notation for 3-iodoprop-1-ynyl carbamoperoxoate?
The canonical SMILES for 3-iodoprop-1-ynyl carbamoperoxoate is NC(=O)OOC#CCI.
What is the InChIKey of 3-iodoprop-1-ynyl carbamoperoxoate?
The InChIKey is QXGABOOWIZKEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4INO3/c5-2-1-3-8-9-4(6)7/h2H2,(H2,6,7).
What are the key properties of 3-iodoprop-1-ynyl carbamoperoxoate?
3-iodoprop-1-ynyl carbamoperoxoate has a molecular weight of 240.98 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-1-ynyl carbamoperoxoate is sourced from PubChem (CID 88504916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).