3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide

C14H17BrN2O2 — CID 168504361

IUPAC3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(N2CC(CBr)CC2=O)c1C
InChIInChI=1S/C14H17BrN2O2/c1-9-11(14(19)16-2)4-3-5-12(9)17-8-10(7-15)6-13(17)18/h3-5,10H,6-8H2,1-2H3,(H,16,19)
InChIKeyFQOIYTGAGZTQPZ-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.10
Rot. Bonds3

About 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide

3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide (PubChem CID 168504361) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide
PubChem CID168504361
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(N2CC(CBr)CC2=O)c1C
InChIInChI=1S/C14H17BrN2O2/c1-9-11(14(19)16-2)4-3-5-12(9)17-8-10(7-15)6-13(17)18/h3-5,10H,6-8H2,1-2H3,(H,16,19)
InChIKeyFQOIYTGAGZTQPZ-UHFFFAOYSA-N
XLogP2.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.10
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-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168503974
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168662246
N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
CID 168669971
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide
CID 168503973
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687
2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506117
4-(bromomethyl)-1-(2-dimethylphosphorylphenyl)pyrrolidin-2-one
CID 168504286
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
4-(bromomethyl)-1-(2-methylquinolin-8-yl)pyrrolidin-2-one
CID 168504513
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide?
The IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide (CID 168504361) is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide is CNC(=O)c1cccc(N2CC(CBr)CC2=O)c1C.
What is the InChIKey of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide?
The InChIKey is FQOIYTGAGZTQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-9-11(14(19)16-2)4-3-5-12(9)17-8-10(7-15)6-13(17)18/h3-5,10H,6-8H2,1-2H3,(H,16,19).
What are the key properties of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide?
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide has a molecular weight of 325.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 168504361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).