1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one

C13H13ClN2O — CID 81275790

IUPAC1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one
SMILESNCC#Cc1ccc(Cl)cc1N1CCCC1=O
InChIInChI=1S/C13H13ClN2O/c14-11-6-5-10(3-1-7-15)12(9-11)16-8-2-4-13(16)17/h5-6,9H,2,4,7-8,15H2
InChIKeyLASAOOBQQSUUCX-UHFFFAOYSA-N
MW248.71 g/mol
LogP1.78
Rot. Bonds1

About 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one

1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one (PubChem CID 81275790) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one
PubChem CID81275790
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one
SMILESNCC#Cc1ccc(Cl)cc1N1CCCC1=O
InChIInChI=1S/C13H13ClN2O/c14-11-6-5-10(3-1-7-15)12(9-11)16-8-2-4-13(16)17/h5-6,9H,2,4,7-8,15H2
InChIKeyLASAOOBQQSUUCX-UHFFFAOYSA-N
XLogP1.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one (CID 81275790) is 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one is NCC#Cc1ccc(Cl)cc1N1CCCC1=O.
What is the InChIKey of 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one?
The InChIKey is LASAOOBQQSUUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-11-6-5-10(3-1-7-15)12(9-11)16-8-2-4-13(16)17/h5-6,9H,2,4,7-8,15H2.
What are the key properties of 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one?
1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one has a molecular weight of 248.71 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 81275790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).