4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one

C12H13Cl2NO — CID 168688652

IUPAC4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1CCc1cccc(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c13-10-3-1-2-9(6-10)4-5-15-8-11(14)7-12(15)16/h1-3,6,11H,4-5,7-8H2
InChIKeyJUZPWJZRDYUYNR-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.72
Rot. Bonds3

About 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one

4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 168688652) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
PubChem CID168688652
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1CCc1cccc(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c13-10-3-1-2-9(6-10)4-5-15-8-11(14)7-12(15)16/h1-3,6,11H,4-5,7-8H2
InChIKeyJUZPWJZRDYUYNR-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.72
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-(aminomethyl)-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 71683623
N-[(3R)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]acetamide
CID 25378968
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]propanamide
CID 42567385
(4R)-1-[2-(3-chlorophenyl)ethyl]-4-(cyclopropylmethylamino)pyrrolidin-2-one
CID 26406990
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
CID 26329415
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]but-2-ynamide
CID 26315273
1-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 42395409
N-[1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 45215931
N-benzyl-1-[2-(3-chlorophenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113185793
1-[2-(3-chlorophenyl)ethyl]-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113185824
1-[2-(3-chlorophenyl)ethyl]-N-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185875
1-[2-(3-chlorophenyl)ethyl]-N-cycloheptyl-5-oxopyrrolidine-3-carboxamide
CID 113185813

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one (CID 168688652) is 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one is O=C1CC(Cl)CN1CCc1cccc(Cl)c1.
What is the InChIKey of 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is JUZPWJZRDYUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c13-10-3-1-2-9(6-10)4-5-15-8-11(14)7-12(15)16/h1-3,6,11H,4-5,7-8H2.
What are the key properties of 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one?
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 258.15 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168688652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).