propyl carboniodidate

C4H7IO2 — CID 89004841

IUPACpropyl carboniodidate
SMILESCCCOC(=O)I
InChIInChI=1S/C4H7IO2/c1-2-3-7-4(5)6/h2-3H2,1H3
InChIKeySSBQPDOGWIPSCP-UHFFFAOYSA-N
MW214.00 g/mol
LogP1.97
Rot. Bonds2

About propyl carboniodidate

propyl carboniodidate (PubChem CID 89004841) has the molecular formula C4H7IO2 and a molecular weight of 214.00 g/mol. Its IUPAC name is propyl carboniodidate.

Molecular Properties

Compound Namepropyl carboniodidate
PubChem CID89004841
Molecular FormulaC4H7IO2
Molecular Weight214.00 g/mol
Exact Mass213.95
IUPAC Namepropyl carboniodidate
SMILESCCCOC(=O)I
InChIInChI=1S/C4H7IO2/c1-2-3-7-4(5)6/h2-3H2,1H3
InChIKeySSBQPDOGWIPSCP-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.00
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl carboniodidate 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 propyl carboniodidate?
The IUPAC name of propyl carboniodidate (CID 89004841) is propyl carboniodidate.
What is the SMILES notation for propyl carboniodidate?
The canonical SMILES for propyl carboniodidate is CCCOC(=O)I.
What is the InChIKey of propyl carboniodidate?
The InChIKey is SSBQPDOGWIPSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7IO2/c1-2-3-7-4(5)6/h2-3H2,1H3.
What are the key properties of propyl carboniodidate?
propyl carboniodidate has a molecular weight of 214.00 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl carboniodidate is sourced from PubChem (CID 89004841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).