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

C13H15BrN2O2 — CID 168503974

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N1CC(CBr)CC1=O
InChIInChI=1S/C13H15BrN2O2/c1-15-13(18)10-4-2-3-5-11(10)16-8-9(7-14)6-12(16)17/h2-5,9H,6-8H2,1H3,(H,15,18)
InChIKeyUBLCOIRPCOFANP-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.79
Rot. Bonds3

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

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide (PubChem CID 168503974) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
PubChem CID168503974
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N1CC(CBr)CC1=O
InChIInChI=1S/C13H15BrN2O2/c1-15-13(18)10-4-2-3-5-11(10)16-8-9(7-14)6-12(16)17/h2-5,9H,6-8H2,1H3,(H,15,18)
InChIKeyUBLCOIRPCOFANP-UHFFFAOYSA-N
XLogP1.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.79
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

3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,2-dimethylbenzamide
CID 168504361
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-chloro-N-methylbenzamide
CID 168503973
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzohydrazide
CID 168663727
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
4-(bromomethyl)-1-(2-dimethylphosphorylphenyl)pyrrolidin-2-one
CID 168504286
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-N-tert-butylbenzamide
CID 168659058
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168504056

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide (CID 168503974) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide is CNC(=O)c1ccccc1N1CC(CBr)CC1=O.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide?
The InChIKey is UBLCOIRPCOFANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-15-13(18)10-4-2-3-5-11(10)16-8-9(7-14)6-12(16)17/h2-5,9H,6-8H2,1H3,(H,15,18).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide has a molecular weight of 311.18 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 168503974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).