1-iodoethyl formate

C3H5IO2 — CID 54523341

IUPAC1-iodoethyl formate
SMILESCC(I)OC=O
InChIInChI=1S/C3H5IO2/c1-3(4)6-2-5/h2-3H,1H3
InChIKeyAAJPWASDTGKGBW-UHFFFAOYSA-N
MW199.97 g/mol
LogP0.94
Rot. Bonds2

About 1-iodoethyl formate

1-iodoethyl formate (PubChem CID 54523341) has the molecular formula C3H5IO2 and a molecular weight of 199.97 g/mol. Its IUPAC name is 1-iodoethyl formate.

Molecular Properties

Compound Name1-iodoethyl formate
PubChem CID54523341
Molecular FormulaC3H5IO2
Molecular Weight199.97 g/mol
Exact Mass199.93
IUPAC Name1-iodoethyl formate
SMILESCC(I)OC=O
InChIInChI=1S/C3H5IO2/c1-3(4)6-2-5/h2-3H,1H3
InChIKeyAAJPWASDTGKGBW-UHFFFAOYSA-N
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.97
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-iodoethyl formate 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-iodoethyl formate?
The IUPAC name of 1-iodoethyl formate (CID 54523341) is 1-iodoethyl formate.
What is the SMILES notation for 1-iodoethyl formate?
The canonical SMILES for 1-iodoethyl formate is CC(I)OC=O.
What is the InChIKey of 1-iodoethyl formate?
The InChIKey is AAJPWASDTGKGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5IO2/c1-3(4)6-2-5/h2-3H,1H3.
What are the key properties of 1-iodoethyl formate?
1-iodoethyl formate has a molecular weight of 199.97 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethyl formate is sourced from PubChem (CID 54523341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).