3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one

C10H11ClN2O2 — CID 168509534

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one
SMILESO=C1CC(CCl)CN1c1ccc[nH]c1=O
InChIInChI=1S/C10H11ClN2O2/c11-5-7-4-9(14)13(6-7)8-2-1-3-12-10(8)15/h1-3,7H,4-6H2,(H,12,15)
InChIKeyUWYHEWYBNZGCLI-UHFFFAOYSA-N
MW226.66 g/mol
LogP0.97
Rot. Bonds2

About 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one (PubChem CID 168509534) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one
PubChem CID168509534
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one
SMILESO=C1CC(CCl)CN1c1ccc[nH]c1=O
InChIInChI=1S/C10H11ClN2O2/c11-5-7-4-9(14)13(6-7)8-2-1-3-12-10(8)15/h1-3,7H,4-6H2,(H,12,15)
InChIKeyUWYHEWYBNZGCLI-UHFFFAOYSA-N
XLogP0.97
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one (CID 168509534) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one is O=C1CC(CCl)CN1c1ccc[nH]c1=O.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one?
The InChIKey is UWYHEWYBNZGCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c11-5-7-4-9(14)13(6-7)8-2-1-3-12-10(8)15/h1-3,7H,4-6H2,(H,12,15).
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one has a molecular weight of 226.66 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 168509534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).