[3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate

C11H14IN3O4 — CID 68910372

IUPAC[3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate
SMILESCCCCNC(=O)OC#CC(I)C1NC(=O)NC1=O
InChIInChI=1S/C11H14IN3O4/c1-2-3-5-13-11(18)19-6-4-7(12)8-9(16)15-10(17)14-8/h7-8H,2-3,5H2,1H3,(H,13,18)(H2,14,15,16,17)
InChIKeyZSUYICHMCAEHOY-UHFFFAOYSA-N
MW379.15 g/mol
LogP0.49
Rot. Bonds4

About [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate

[3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate (PubChem CID 68910372) has the molecular formula C11H14IN3O4 and a molecular weight of 379.15 g/mol. Its IUPAC name is [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate
PubChem CID68910372
Molecular FormulaC11H14IN3O4
Molecular Weight379.15 g/mol
Exact Mass379.00
IUPAC Name[3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate
SMILESCCCCNC(=O)OC#CC(I)C1NC(=O)NC1=O
InChIInChI=1S/C11H14IN3O4/c1-2-3-5-13-11(18)19-6-4-7(12)8-9(16)15-10(17)14-8/h7-8H,2-3,5H2,1H3,(H,13,18)(H2,14,15,16,17)
InChIKeyZSUYICHMCAEHOY-UHFFFAOYSA-N
XLogP0.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate?
The IUPAC name of [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate (CID 68910372) is [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate.
What is the SMILES notation for [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate?
The canonical SMILES for [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate is CCCCNC(=O)OC#CC(I)C1NC(=O)NC1=O.
What is the InChIKey of [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate?
The InChIKey is ZSUYICHMCAEHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O4/c1-2-3-5-13-11(18)19-6-4-7(12)8-9(16)15-10(17)14-8/h7-8H,2-3,5H2,1H3,(H,13,18)(H2,14,15,16,17).
What are the key properties of [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate?
[3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate has a molecular weight of 379.15 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxoimidazolidin-4-yl)-3-iodoprop-1-ynyl] N-butylcarbamate is sourced from PubChem (CID 68910372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).