1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one

C14H17Cl2NO — CID 135069879

IUPAC1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one
SMILESCCC1(Cl)C(=O)N(Cc2ccccc2)CC1CCl
InChIInChI=1S/C14H17Cl2NO/c1-2-14(16)12(8-15)10-17(13(14)18)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyKJLASMXEEAOTAS-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.27
Rot. Bonds4

About 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one

1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one (PubChem CID 135069879) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one
PubChem CID135069879
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one
SMILESCCC1(Cl)C(=O)N(Cc2ccccc2)CC1CCl
InChIInChI=1S/C14H17Cl2NO/c1-2-14(16)12(8-15)10-17(13(14)18)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyKJLASMXEEAOTAS-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-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 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one (CID 135069879) is 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one is CCC1(Cl)C(=O)N(Cc2ccccc2)CC1CCl.
What is the InChIKey of 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one?
The InChIKey is KJLASMXEEAOTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-2-14(16)12(8-15)10-17(13(14)18)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one?
1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one has a molecular weight of 286.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(chloromethyl)-3-ethylpyrrolidin-2-one is sourced from PubChem (CID 135069879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).