4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one

C13H14Cl3NO — CID 168508277

IUPAC4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl3NO/c14-7-9-5-13(18)17(8-9)4-3-10-6-11(15)1-2-12(10)16/h1-2,6,9H,3-5,7-8H2
InChIKeyLBYUTPHSEIYOKT-UHFFFAOYSA-N
MW306.62 g/mol
LogP3.62
Rot. Bonds4

About 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 168508277) has the molecular formula C13H14Cl3NO and a molecular weight of 306.62 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
PubChem CID168508277
Molecular FormulaC13H14Cl3NO
Molecular Weight306.62 g/mol
Exact Mass305.01
IUPAC Name4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl3NO/c14-7-9-5-13(18)17(8-9)4-3-10-6-11(15)1-2-12(10)16/h1-2,6,9H,3-5,7-8H2
InChIKeyLBYUTPHSEIYOKT-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508293
4-amino-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168700170
[1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681951
1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691364
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
4-(chloromethyl)-1-[2-(furan-3-yl)ethyl]pyrrolidin-2-one
CID 168508347
4-(chloromethyl)-1-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrrolidin-2-one
CID 168508185
1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508223
4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168507526
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956
4-(chloromethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168507488

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one (CID 168508277) is 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one is O=C1CC(CCl)CN1CCc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is LBYUTPHSEIYOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO/c14-7-9-5-13(18)17(8-9)4-3-10-6-11(15)1-2-12(10)16/h1-2,6,9H,3-5,7-8H2.
What are the key properties of 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 306.62 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168508277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).