1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde

C11H9ClFNO2 — CID 170357825

IUPAC1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde
SMILESO=CC1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H9ClFNO2/c12-9-4-8(1-2-10(9)13)14-5-7(6-15)3-11(14)16/h1-2,4,6-7H,3,5H2
InChIKeyMIZZKKRLIFBDKQ-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.03
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde

1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde (PubChem CID 170357825) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde
PubChem CID170357825
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde
SMILESO=CC1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H9ClFNO2/c12-9-4-8(1-2-10(9)13)14-5-7(6-15)3-11(14)16/h1-2,4,6-7H,3,5H2
InChIKeyMIZZKKRLIFBDKQ-UHFFFAOYSA-N
XLogP2.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
CID 125126376
4-ethenyl-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168684815
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686338
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-bromo-4-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685785
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
1-(3-chloro-4-fluorophenyl)-3-methylpyrrolidine-2,5-dione
CID 117062890

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde (CID 170357825) is 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde is O=CC1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde?
The InChIKey is MIZZKKRLIFBDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c12-9-4-8(1-2-10(9)13)14-5-7(6-15)3-11(14)16/h1-2,4,6-7H,3,5H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde?
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde has a molecular weight of 241.65 g/mol, XLogP of 2.03, 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-carbaldehyde is sourced from PubChem (CID 170357825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).