3-iodopropanoate

C3H4IO2- — CID 6992607

IUPAC3-iodopropanoate
SMILESO=C([O-])CCI
InChIInChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/p-1
InChIKeyKMRNTNDWADEIIX-UHFFFAOYSA-M
MW198.97 g/mol
LogP-0.44
Rot. Bonds2

About 3-iodopropanoate

3-iodopropanoate (PubChem CID 6992607) has the molecular formula C3H4IO2- and a molecular weight of 198.97 g/mol. Its IUPAC name is 3-iodopropanoate.

Molecular Properties

Compound Name3-iodopropanoate
PubChem CID6992607
Molecular FormulaC3H4IO2-
Molecular Weight198.97 g/mol
Exact Mass198.93
IUPAC Name3-iodopropanoate
SMILESO=C([O-])CCI
InChIInChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/p-1
InChIKeyKMRNTNDWADEIIX-UHFFFAOYSA-M
XLogP-0.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.97
LogP ≤ 5-0.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodopropanoate?
The IUPAC name of 3-iodopropanoate (CID 6992607) is 3-iodopropanoate.
What is the SMILES notation for 3-iodopropanoate?
The canonical SMILES for 3-iodopropanoate is O=C([O-])CCI.
What is the InChIKey of 3-iodopropanoate?
The InChIKey is KMRNTNDWADEIIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/p-1.
What are the key properties of 3-iodopropanoate?
3-iodopropanoate has a molecular weight of 198.97 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropanoate is sourced from PubChem (CID 6992607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).