4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile

C15H15N3O — CID 168500490

IUPAC4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC#CC1CC(=O)N(c2cc(C#N)ccc2NCC)C1
InChIInChI=1S/C15H15N3O/c1-3-11-8-15(19)18(10-11)14-7-12(9-16)5-6-13(14)17-4-2/h1,5-7,11,17H,4,8,10H2,2H3
InChIKeyOMAOGQLJMHTVMV-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.98
Rot. Bonds3

About 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile

4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 168500490) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID168500490
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC#CC1CC(=O)N(c2cc(C#N)ccc2NCC)C1
InChIInChI=1S/C15H15N3O/c1-3-11-8-15(19)18(10-11)14-7-12(9-16)5-6-13(14)17-4-2/h1,5-7,11,17H,4,8,10H2,2H3
InChIKeyOMAOGQLJMHTVMV-UHFFFAOYSA-N
XLogP1.98
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile (CID 168500490) is 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile is C#CC1CC(=O)N(c2cc(C#N)ccc2NCC)C1.
What is the InChIKey of 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is OMAOGQLJMHTVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-3-11-8-15(19)18(10-11)14-7-12(9-16)5-6-13(14)17-4-2/h1,5-7,11,17H,4,8,10H2,2H3.
What are the key properties of 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 253.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 168500490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).