3-iodopyrrolidin-2-one

C4H6INO — CID 10104572

IUPAC3-iodopyrrolidin-2-one
SMILESO=C1NCCC1I
InChIInChI=1S/C4H6INO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7)
InChIKeyFYBRZHBOYOAAFZ-UHFFFAOYSA-N
MW211.00 g/mol
LogP0.31
Rot. Bonds

About 3-iodopyrrolidin-2-one

3-iodopyrrolidin-2-one (PubChem CID 10104572) has the molecular formula C4H6INO and a molecular weight of 211.00 g/mol. Its IUPAC name is 3-iodopyrrolidin-2-one.

Molecular Properties

Compound Name3-iodopyrrolidin-2-one
PubChem CID10104572
Molecular FormulaC4H6INO
Molecular Weight211.00 g/mol
Exact Mass210.95
IUPAC Name3-iodopyrrolidin-2-one
SMILESO=C1NCCC1I
InChIInChI=1S/C4H6INO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7)
InChIKeyFYBRZHBOYOAAFZ-UHFFFAOYSA-N
XLogP0.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.00
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-iodopyrrolidin-2-one?
The IUPAC name of 3-iodopyrrolidin-2-one (CID 10104572) is 3-iodopyrrolidin-2-one.
What is the SMILES notation for 3-iodopyrrolidin-2-one?
The canonical SMILES for 3-iodopyrrolidin-2-one is O=C1NCCC1I.
What is the InChIKey of 3-iodopyrrolidin-2-one?
The InChIKey is FYBRZHBOYOAAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6INO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7).
What are the key properties of 3-iodopyrrolidin-2-one?
3-iodopyrrolidin-2-one has a molecular weight of 211.00 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopyrrolidin-2-one is sourced from PubChem (CID 10104572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).