1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one

C15H19Cl2NO — CID 135069880

IUPAC1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(Cl)C(=O)N(Cc2ccccc2)CC1CCl
InChIInChI=1S/C15H19Cl2NO/c1-11(2)15(17)13(8-16)10-18(14(15)19)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeySPMRDHQEFDJWCG-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.52
Rot. Bonds4

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

1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one (PubChem CID 135069880) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one
PubChem CID135069880
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(Cl)C(=O)N(Cc2ccccc2)CC1CCl
InChIInChI=1S/C15H19Cl2NO/c1-11(2)15(17)13(8-16)10-18(14(15)19)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeySPMRDHQEFDJWCG-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one (CID 135069880) is 1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one is CC(C)C1(Cl)C(=O)N(Cc2ccccc2)CC1CCl.
What is the InChIKey of 1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one?
The InChIKey is SPMRDHQEFDJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-11(2)15(17)13(8-16)10-18(14(15)19)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3.
What are the key properties of 1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one?
1-benzyl-3-chloro-4-(chloromethyl)-3-propan-2-ylpyrrolidin-2-one has a molecular weight of 300.23 g/mol, XLogP of 3.52, 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-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 135069880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).