[2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate

C7H11IN2O5 — CID 166867765

IUPAC[2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate
SMILESCNC(=O)OCC(C=O)COC(=O)NI
InChIInChI=1S/C7H11IN2O5/c1-9-6(12)14-3-5(2-11)4-15-7(13)10-8/h2,5H,3-4H2,1H3,(H,9,12)(H,10,13)
InChIKeyNFFPYOPATKICAI-UHFFFAOYSA-N
MW330.08 g/mol
LogP0.23
Rot. Bonds5

About [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate

[2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate (PubChem CID 166867765) has the molecular formula C7H11IN2O5 and a molecular weight of 330.08 g/mol. Its IUPAC name is [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate.

Molecular Properties

Compound Name[2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate
PubChem CID166867765
Molecular FormulaC7H11IN2O5
Molecular Weight330.08 g/mol
Exact Mass329.97
IUPAC Name[2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate
SMILESCNC(=O)OCC(C=O)COC(=O)NI
InChIInChI=1S/C7H11IN2O5/c1-9-6(12)14-3-5(2-11)4-15-7(13)10-8/h2,5H,3-4H2,1H3,(H,9,12)(H,10,13)
InChIKeyNFFPYOPATKICAI-UHFFFAOYSA-N
XLogP0.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate?
The IUPAC name of [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate (CID 166867765) is [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate.
What is the SMILES notation for [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate?
The canonical SMILES for [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate is CNC(=O)OCC(C=O)COC(=O)NI.
What is the InChIKey of [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate?
The InChIKey is NFFPYOPATKICAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2O5/c1-9-6(12)14-3-5(2-11)4-15-7(13)10-8/h2,5H,3-4H2,1H3,(H,9,12)(H,10,13).
What are the key properties of [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate?
[2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate has a molecular weight of 330.08 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-3-(methylcarbamoyloxy)propyl] N-iodocarbamate is sourced from PubChem (CID 166867765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).