prop-2-enyl 2-iodoacetate

C5H7IO2 — CID 11458782

IUPACprop-2-enyl 2-iodoacetate
SMILESC=CCOC(=O)CI
InChIInChI=1S/C5H7IO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2
InChIKeyQZORKJQSVCOBNB-UHFFFAOYSA-N
MW226.01 g/mol
LogP1.15
Rot. Bonds3

About prop-2-enyl 2-iodoacetate

prop-2-enyl 2-iodoacetate (PubChem CID 11458782) has the molecular formula C5H7IO2 and a molecular weight of 226.01 g/mol. Its IUPAC name is prop-2-enyl 2-iodoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-iodoacetate
PubChem CID11458782
Molecular FormulaC5H7IO2
Molecular Weight226.01 g/mol
Exact Mass225.95
IUPAC Nameprop-2-enyl 2-iodoacetate
SMILESC=CCOC(=O)CI
InChIInChI=1S/C5H7IO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2
InChIKeyQZORKJQSVCOBNB-UHFFFAOYSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.01
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-iodoacetate 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 prop-2-enyl 2-iodoacetate?
The IUPAC name of prop-2-enyl 2-iodoacetate (CID 11458782) is prop-2-enyl 2-iodoacetate.
What is the SMILES notation for prop-2-enyl 2-iodoacetate?
The canonical SMILES for prop-2-enyl 2-iodoacetate is C=CCOC(=O)CI.
What is the InChIKey of prop-2-enyl 2-iodoacetate?
The InChIKey is QZORKJQSVCOBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2.
What are the key properties of prop-2-enyl 2-iodoacetate?
prop-2-enyl 2-iodoacetate has a molecular weight of 226.01 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-iodoacetate is sourced from PubChem (CID 11458782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).