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

C13H15Cl2NO — CID 168506584

IUPAC4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
SMILESCC(c1cccc(Cl)c1)N1CC(CCl)CC1=O
InChIInChI=1S/C13H15Cl2NO/c1-9(11-3-2-4-12(15)6-11)16-8-10(7-14)5-13(16)17/h2-4,6,9-10H,5,7-8H2,1H3
InChIKeyBBGGVHXHXHFOPX-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.49
Rot. Bonds3

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

4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 168506584) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
PubChem CID168506584
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
SMILESCC(c1cccc(Cl)c1)N1CC(CCl)CC1=O
InChIInChI=1S/C13H15Cl2NO/c1-9(11-3-2-4-12(15)6-11)16-8-10(7-14)5-13(16)17/h2-4,6,9-10H,5,7-8H2,1H3
InChIKeyBBGGVHXHXHFOPX-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.49
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

1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716499
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
4-(chloromethyl)-1-(1-thiophen-2-ylethyl)pyrrolidin-2-one
CID 168506589
4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one
CID 168506566
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
4-(4-hydroxy-2-methylbutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 68806012
3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal
CID 163433479
1-[(3-chlorophenyl)methyl]-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875971
1-[1-(3-chlorophenyl)ethyl]-1,3-diazinan-2-one
CID 115371054
4-chloro-1-[1-(3-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168686961

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one (CID 168506584) is 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one is CC(c1cccc(Cl)c1)N1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is BBGGVHXHXHFOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-9(11-3-2-4-12(15)6-11)16-8-10(7-14)5-13(16)17/h2-4,6,9-10H,5,7-8H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 272.17 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168506584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).