methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate

C12H11BrClNO3 — CID 168687685

IUPACmethyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(Cl)CC2=O)cc1Br
InChIInChI=1S/C12H11BrClNO3/c1-18-12(17)9-3-2-8(5-10(9)13)15-6-7(14)4-11(15)16/h2-3,5,7H,4,6H2,1H3
InChIKeyVZEJQAJQQMMFIM-UHFFFAOYSA-N
MW332.58 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate

methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168687685) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168687685
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Namemethyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(Cl)CC2=O)cc1Br
InChIInChI=1S/C12H11BrClNO3/c1-18-12(17)9-3-2-8(5-10(9)13)15-6-7(14)4-11(15)16/h2-3,5,7H,4,6H2,1H3
InChIKeyVZEJQAJQQMMFIM-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717280
methyl 2-hydroxy-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702194
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
2-chloro-4-(4-chloro-2-oxopyrrolidin-1-yl)-N-methylbenzamide
CID 168687616
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
CID 168705088
methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168687711
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate
CID 168687640
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate (CID 168687685) is methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2CC(Cl)CC2=O)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is VZEJQAJQQMMFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c1-18-12(17)9-3-2-8(5-10(9)13)15-6-7(14)4-11(15)16/h2-3,5,7H,4,6H2,1H3.
What are the key properties of methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate?
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 332.58 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168687685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).