2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one

C12H15NO — CID 21353488

IUPAC2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one
SMILESC#CCC(CC#C)C(=O)N1CCCC1
InChIInChI=1S/C12H15NO/c1-3-7-11(8-4-2)12(14)13-9-5-6-10-13/h1-2,11H,5-10H2
InChIKeyITXSFSBDUMPGEK-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.27
Rot. Bonds3

About 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one

2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one (PubChem CID 21353488) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one.

Molecular Properties

Compound Name2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one
PubChem CID21353488
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one
SMILESC#CCC(CC#C)C(=O)N1CCCC1
InChIInChI=1S/C12H15NO/c1-3-7-11(8-4-2)12(14)13-9-5-6-10-13/h1-2,11H,5-10H2
InChIKeyITXSFSBDUMPGEK-UHFFFAOYSA-N
XLogP1.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one?
The IUPAC name of 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one (CID 21353488) is 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one.
What is the SMILES notation for 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one?
The canonical SMILES for 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one is C#CCC(CC#C)C(=O)N1CCCC1.
What is the InChIKey of 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one?
The InChIKey is ITXSFSBDUMPGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-7-11(8-4-2)12(14)13-9-5-6-10-13/h1-2,11H,5-10H2.
What are the key properties of 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one?
2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one has a molecular weight of 189.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-1-pyrrolidin-1-ylpent-4-yn-1-one is sourced from PubChem (CID 21353488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).