3-(iodomethyl)pyrrolidin-2-one

C5H8INO — CID 90057877

IUPAC3-(iodomethyl)pyrrolidin-2-one
SMILESO=C1NCCC1CI
InChIInChI=1S/C5H8INO/c6-3-4-1-2-7-5(4)8/h4H,1-3H2,(H,7,8)
InChIKeyPJMVAYMBBFILNT-UHFFFAOYSA-N
MW225.03 g/mol
LogP0.56
Rot. Bonds1

About 3-(iodomethyl)pyrrolidin-2-one

3-(iodomethyl)pyrrolidin-2-one (PubChem CID 90057877) has the molecular formula C5H8INO and a molecular weight of 225.03 g/mol. Its IUPAC name is 3-(iodomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(iodomethyl)pyrrolidin-2-one
PubChem CID90057877
Molecular FormulaC5H8INO
Molecular Weight225.03 g/mol
Exact Mass224.97
IUPAC Name3-(iodomethyl)pyrrolidin-2-one
SMILESO=C1NCCC1CI
InChIInChI=1S/C5H8INO/c6-3-4-1-2-7-5(4)8/h4H,1-3H2,(H,7,8)
InChIKeyPJMVAYMBBFILNT-UHFFFAOYSA-N
XLogP0.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 50.56
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-(iodomethyl)pyrrolidin-2-one?
The IUPAC name of 3-(iodomethyl)pyrrolidin-2-one (CID 90057877) is 3-(iodomethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(iodomethyl)pyrrolidin-2-one?
The canonical SMILES for 3-(iodomethyl)pyrrolidin-2-one is O=C1NCCC1CI.
What is the InChIKey of 3-(iodomethyl)pyrrolidin-2-one?
The InChIKey is PJMVAYMBBFILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8INO/c6-3-4-1-2-7-5(4)8/h4H,1-3H2,(H,7,8).
What are the key properties of 3-(iodomethyl)pyrrolidin-2-one?
3-(iodomethyl)pyrrolidin-2-one has a molecular weight of 225.03 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)pyrrolidin-2-one is sourced from PubChem (CID 90057877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).