(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C16H18N2O2 — CID 98431490

IUPAC(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1cc(C)cc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)c1
InChIInChI=1S/C16H18N2O2/c1-11-7-12(2)9-13(8-11)15(19)14(10-17)16(20)18-5-3-4-6-18/h7-9,14H,3-6H2,1-2H3/t14-/m1/s1
InChIKeyIFLHLUCHWBHMHL-CQSZACIVSA-N
MW270.33 g/mol
LogP2.25
Rot. Bonds3

About (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 98431490) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID98431490
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1cc(C)cc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)c1
InChIInChI=1S/C16H18N2O2/c1-11-7-12(2)9-13(8-11)15(19)14(10-17)16(20)18-5-3-4-6-18/h7-9,14H,3-6H2,1-2H3/t14-/m1/s1
InChIKeyIFLHLUCHWBHMHL-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 98431490) is (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is Cc1cc(C)cc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)c1.
What is the InChIKey of (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is IFLHLUCHWBHMHL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-7-12(2)9-13(8-11)15(19)14(10-17)16(20)18-5-3-4-6-18/h7-9,14H,3-6H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2R)-2-(3,5-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 (2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 98431490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).