2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C14H12Cl2N2O2 — CID 47273815

IUPAC2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C14H12Cl2N2O2/c15-9-3-4-10(12(16)7-9)13(19)11(8-17)14(20)18-5-1-2-6-18/h3-4,7,11H,1-2,5-6H2
InChIKeyAGAAMNLYACXCTM-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.94
Rot. Bonds3

About 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 47273815) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID47273815
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C14H12Cl2N2O2/c15-9-3-4-10(12(16)7-9)13(19)11(8-17)14(20)18-5-1-2-6-18/h3-4,7,11H,1-2,5-6H2
InChIKeyAGAAMNLYACXCTM-UHFFFAOYSA-N
XLogP2.94
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
1-(2,4-dichlorophenyl)-2-(4-methyl-2-oxo-1-pyridinyl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 51361789
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449653
(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98471029
(2S)-5-(2-chlorophenyl)-3-oxo-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 98449736
1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
CID 141279955
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843840

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 47273815) is 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCCC1.
What is the InChIKey of 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is AGAAMNLYACXCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c15-9-3-4-10(12(16)7-9)13(19)11(8-17)14(20)18-5-1-2-6-18/h3-4,7,11H,1-2,5-6H2.
What are the key properties of 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 311.17 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 47273815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).