4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide

C13H14BrClN2O2 — CID 168503973

IUPAC4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CC(CBr)CC2=O)cc1Cl
InChIInChI=1S/C13H14BrClN2O2/c1-16-13(19)10-3-2-9(5-11(10)15)17-7-8(6-14)4-12(17)18/h2-3,5,8H,4,6-7H2,1H3,(H,16,19)
InChIKeyRGTSOSIJUIWZHT-UHFFFAOYSA-N
MW345.62 g/mol
LogP2.45
Rot. Bonds3

About 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide

4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide (PubChem CID 168503973) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide
PubChem CID168503973
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CC(CBr)CC2=O)cc1Cl
InChIInChI=1S/C13H14BrClN2O2/c1-16-13(19)10-3-2-9(5-11(10)15)17-7-8(6-14)4-12(17)18/h2-3,5,8H,4,6-7H2,1H3,(H,16,19)
InChIKeyRGTSOSIJUIWZHT-UHFFFAOYSA-N
XLogP2.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4-chloro-2-oxopyrrolidin-1-yl)-N-methylbenzamide
CID 168687616
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chlorophenyl]acetamide
CID 168503717
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168503974
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide
CID 168504361
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
4-(4-amino-2-oxopyrrolidin-1-yl)-2-chlorobenzoic acid
CID 168700589
2,4-dichloro-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918546
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168503718
4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 168656199

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide?
The IUPAC name of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide (CID 168503973) is 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide.
What is the SMILES notation for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide?
The canonical SMILES for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide is CNC(=O)c1ccc(N2CC(CBr)CC2=O)cc1Cl.
What is the InChIKey of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide?
The InChIKey is RGTSOSIJUIWZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-16-13(19)10-3-2-9(5-11(10)15)17-7-8(6-14)4-12(17)18/h2-3,5,8H,4,6-7H2,1H3,(H,16,19).
What are the key properties of 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide?
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide has a molecular weight of 345.62 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide is sourced from PubChem (CID 168503973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).