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

C16H18N2O2 — CID 47052852

IUPAC2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1ccc(C(=O)C(C#N)C(=O)N2CCCC2)cc1C
InChIInChI=1S/C16H18N2O2/c1-11-5-6-13(9-12(11)2)15(19)14(10-17)16(20)18-7-3-4-8-18/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyYTKSTVBNSKENNN-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.25
Rot. Bonds3

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

2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 47052852) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID47052852
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1ccc(C(=O)C(C#N)C(=O)N2CCCC2)cc1C
InChIInChI=1S/C16H18N2O2/c1-11-5-6-13(9-12(11)2)15(19)14(10-17)16(20)18-7-3-4-8-18/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyYTKSTVBNSKENNN-UHFFFAOYSA-N
XLogP2.25
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.25
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

(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
(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
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 51086293
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
3-oxo-2-(pyrrolidine-1-carbonyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 75404024
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631
2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47273815
1-(3,4-dimethylphenyl)-2-piperidin-1-ylethane-1,2-dione
CID 82118303
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
1-(3,4-dimethylphenyl)-2-(2,2-dimethylpyrrolidin-1-yl)propan-1-one
CID 55163489

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 47052852) is 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is Cc1ccc(C(=O)C(C#N)C(=O)N2CCCC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is YTKSTVBNSKENNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-5-6-13(9-12(11)2)15(19)14(10-17)16(20)18-7-3-4-8-18/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 270.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 47052852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).