3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione

C11H15N3O2 — CID 15669675

IUPAC3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CC#CCN1CCCC1
InChIInChI=1S/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h1-2,5-9H2,(H,12,16)
InChIKeyKKKHJOFUUPJCNK-UHFFFAOYSA-N
MW221.26 g/mol
LogP-0.36
Rot. Bonds2

About 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione

3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione (PubChem CID 15669675) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione
PubChem CID15669675
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CC#CCN1CCCC1
InChIInChI=1S/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h1-2,5-9H2,(H,12,16)
InChIKeyKKKHJOFUUPJCNK-UHFFFAOYSA-N
XLogP-0.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione?
The IUPAC name of 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione (CID 15669675) is 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione is O=C1CNC(=O)N1CC#CCN1CCCC1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione?
The InChIKey is KKKHJOFUUPJCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-10-9-12-11(16)14(10)8-4-3-7-13-5-1-2-6-13/h1-2,5-9H2,(H,12,16).
What are the key properties of 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione?
3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione has a molecular weight of 221.26 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 15669675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).