4-benzylidene-3-chloropyrrolidin-2-one

C11H10ClNO — CID 70564036

IUPAC4-benzylidene-3-chloropyrrolidin-2-one
SMILESO=C1NCC(=Cc2ccccc2)C1Cl
InChIInChI=1S/C11H10ClNO/c12-10-9(7-13-11(10)14)6-8-4-2-1-3-5-8/h1-6,10H,7H2,(H,13,14)
InChIKeyXBHJXMAPVZYTMO-UHFFFAOYSA-N
MW207.66 g/mol
LogP1.81
Rot. Bonds1

About 4-benzylidene-3-chloropyrrolidin-2-one

4-benzylidene-3-chloropyrrolidin-2-one (PubChem CID 70564036) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 4-benzylidene-3-chloropyrrolidin-2-one.

Molecular Properties

Compound Name4-benzylidene-3-chloropyrrolidin-2-one
PubChem CID70564036
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name4-benzylidene-3-chloropyrrolidin-2-one
SMILESO=C1NCC(=Cc2ccccc2)C1Cl
InChIInChI=1S/C11H10ClNO/c12-10-9(7-13-11(10)14)6-8-4-2-1-3-5-8/h1-6,10H,7H2,(H,13,14)
InChIKeyXBHJXMAPVZYTMO-UHFFFAOYSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-benzylidene-3-chloropyrrolidin-2-one 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 4-benzylidene-3-chloropyrrolidin-2-one?
The IUPAC name of 4-benzylidene-3-chloropyrrolidin-2-one (CID 70564036) is 4-benzylidene-3-chloropyrrolidin-2-one.
What is the SMILES notation for 4-benzylidene-3-chloropyrrolidin-2-one?
The canonical SMILES for 4-benzylidene-3-chloropyrrolidin-2-one is O=C1NCC(=Cc2ccccc2)C1Cl.
What is the InChIKey of 4-benzylidene-3-chloropyrrolidin-2-one?
The InChIKey is XBHJXMAPVZYTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c12-10-9(7-13-11(10)14)6-8-4-2-1-3-5-8/h1-6,10H,7H2,(H,13,14).
What are the key properties of 4-benzylidene-3-chloropyrrolidin-2-one?
4-benzylidene-3-chloropyrrolidin-2-one has a molecular weight of 207.66 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-3-chloropyrrolidin-2-one is sourced from PubChem (CID 70564036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).