4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one

C13H14BrCl2NO — CID 168504956

IUPAC4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14BrCl2NO/c14-7-10-6-13(18)17(8-10)4-3-9-1-2-11(15)12(16)5-9/h1-2,5,10H,3-4,6-8H2
InChIKeyMXTFFGNVJXEZMM-UHFFFAOYSA-N
MW351.07 g/mol
LogP3.78
Rot. Bonds4

About 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one

4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 168504956) has the molecular formula C13H14BrCl2NO and a molecular weight of 351.07 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
PubChem CID168504956
Molecular FormulaC13H14BrCl2NO
Molecular Weight351.07 g/mol
Exact Mass348.96
IUPAC Name4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14BrCl2NO/c14-7-10-6-13(18)17(8-10)4-3-9-1-2-11(15)12(16)5-9/h1-2,5,10H,3-4,6-8H2
InChIKeyMXTFFGNVJXEZMM-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.07
LogP ≤ 53.78
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 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one (CID 168504956) is 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one is O=C1CC(CBr)CN1CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is MXTFFGNVJXEZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2NO/c14-7-10-6-13(18)17(8-10)4-3-9-1-2-11(15)12(16)5-9/h1-2,5,10H,3-4,6-8H2.
What are the key properties of 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 351.07 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168504956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).