1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one

C11H11BrCl2N2O — CID 168505396

IUPAC1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1cc(Cl)c(N2CC(CBr)CC2=O)cc1Cl
InChIInChI=1S/C11H11BrCl2N2O/c12-4-6-1-11(17)16(5-6)10-3-7(13)9(15)2-8(10)14/h2-3,6H,1,4-5,15H2
InChIKeyZJAHYSJVDWUXGG-UHFFFAOYSA-N
MW338.03 g/mol
LogP3.32
Rot. Bonds2

About 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one

1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168505396) has the molecular formula C11H11BrCl2N2O and a molecular weight of 338.03 g/mol. Its IUPAC name is 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168505396
Molecular FormulaC11H11BrCl2N2O
Molecular Weight338.03 g/mol
Exact Mass335.94
IUPAC Name1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1cc(Cl)c(N2CC(CBr)CC2=O)cc1Cl
InChIInChI=1S/C11H11BrCl2N2O/c12-4-6-1-11(17)16(5-6)10-3-7(13)9(15)2-8(10)14/h2-3,6H,1,4-5,15H2
InChIKeyZJAHYSJVDWUXGG-UHFFFAOYSA-N
XLogP3.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.03
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505260
1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504385
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506024
1-(2-amino-4-iodophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505712
1-(2-amino-5-bromophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505649
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671
4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
CID 168505350
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
[5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673880
1-(2-amino-4,5-dichlorophenyl)-4-chloropyrrolidin-2-one
CID 168688969

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one (CID 168505396) is 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one is Nc1cc(Cl)c(N2CC(CBr)CC2=O)cc1Cl.
What is the InChIKey of 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is ZJAHYSJVDWUXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2N2O/c12-4-6-1-11(17)16(5-6)10-3-7(13)9(15)2-8(10)14/h2-3,6H,1,4-5,15H2.
What are the key properties of 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 338.03 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).