1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one

C11H11BrCl2N2O — CID 168506024

IUPAC1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1c(Cl)cc(Cl)cc1N1CC(CBr)CC1=O
InChIInChI=1S/C11H11BrCl2N2O/c12-4-6-1-10(17)16(5-6)9-3-7(13)2-8(14)11(9)15/h2-3,6H,1,4-5,15H2
InChIKeyUFXNZRUPEDKLRY-UHFFFAOYSA-N
MW338.03 g/mol
LogP3.32
Rot. Bonds2

About 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one

1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168506024) has the molecular formula C11H11BrCl2N2O and a molecular weight of 338.03 g/mol. Its IUPAC name is 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168506024
Molecular FormulaC11H11BrCl2N2O
Molecular Weight338.03 g/mol
Exact Mass335.94
IUPAC Name1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1c(Cl)cc(Cl)cc1N1CC(CBr)CC1=O
InChIInChI=1S/C11H11BrCl2N2O/c12-4-6-1-10(17)16(5-6)9-3-7(13)2-8(14)11(9)15/h2-3,6H,1,4-5,15H2
InChIKeyUFXNZRUPEDKLRY-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

4-amino-1-(2-amino-3,5-dichlorophenyl)pyrrolidin-2-one
CID 168701038
1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505396
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
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-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698272
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102
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-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
CID 168505415
1-(2-amino-4-iodophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505712

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one (CID 168506024) is 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one is Nc1c(Cl)cc(Cl)cc1N1CC(CBr)CC1=O.
What is the InChIKey of 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is UFXNZRUPEDKLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2N2O/c12-4-6-1-10(17)16(5-6)9-3-7(13)2-8(14)11(9)15/h2-3,6H,1,4-5,15H2.
What are the key properties of 1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
1-(2-amino-3,5-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-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168506024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).