2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C14H13ClN2O2 — CID 47052848

IUPAC2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C14H13ClN2O2/c15-11-5-3-10(4-6-11)13(18)12(9-16)14(19)17-7-1-2-8-17/h3-6,12H,1-2,7-8H2
InChIKeyJGMXYTTVTASKDN-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.28
Rot. Bonds3

About 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 47052848) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID47052848
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C14H13ClN2O2/c15-11-5-3-10(4-6-11)13(18)12(9-16)14(19)17-7-1-2-8-17/h3-6,12H,1-2,7-8H2
InChIKeyJGMXYTTVTASKDN-UHFFFAOYSA-N
XLogP2.28
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.28
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

(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449653
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47273815
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98471029
3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 75404024
2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 51086293
2-(4-chlorobenzoyl)-3-(4-chlorophenyl)-3-methyliminopropanenitrile
CID 91500631
2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 48906927

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 47052848) is 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is JGMXYTTVTASKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-11-5-3-10(4-6-11)13(18)12(9-16)14(19)17-7-1-2-8-17/h3-6,12H,1-2,7-8H2.
What are the key properties of 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 276.72 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 47052848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).