1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride

C11H8Cl2FNO2 — CID 50873905

IUPAC1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H8Cl2FNO2/c12-8-4-7(1-2-9(8)14)15-5-6(11(13)17)3-10(15)16/h1-2,4,6H,3,5H2
InChIKeyRSBILLBNJJTBEN-UHFFFAOYSA-N
MW276.09 g/mol
LogP2.60
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride

1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 50873905) has the molecular formula C11H8Cl2FNO2 and a molecular weight of 276.09 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID50873905
Molecular FormulaC11H8Cl2FNO2
Molecular Weight276.09 g/mol
Exact Mass274.99
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H8Cl2FNO2/c12-8-4-7(1-2-9(8)14)15-5-6(11(13)17)3-10(15)16/h1-2,4,6H,3,5H2
InChIKeyRSBILLBNJJTBEN-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
CID 125126376
1-(3-chloro-4-fluorophenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 3236644
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
1-(3-chloro-4-fluorophenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17225348
1-(3-chloro-4-fluorophenyl)-4-(2-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17225373
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
CID 3469819
N-(4-bromo-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225392
1-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3469820
1-(3-chloro-4-fluorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4278143

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride (CID 50873905) is 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride is O=C(Cl)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is RSBILLBNJJTBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FNO2/c12-8-4-7(1-2-9(8)14)15-5-6(11(13)17)3-10(15)16/h1-2,4,6H,3,5H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 276.09 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 50873905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).