1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one

C13H17N3O — CID 15065552

IUPAC1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCc1cn(CC#CCN2CCCC2=O)c(C)n1
InChIInChI=1S/C13H17N3O/c1-11-10-16(12(2)14-11)8-4-3-7-15-9-5-6-13(15)17/h10H,5-9H2,1-2H3
InChIKeyAAEFMWCJMSJYIJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.13
Rot. Bonds2

About 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one

1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one (PubChem CID 15065552) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
PubChem CID15065552
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCc1cn(CC#CCN2CCCC2=O)c(C)n1
InChIInChI=1S/C13H17N3O/c1-11-10-16(12(2)14-11)8-4-3-7-15-9-5-6-13(15)17/h10H,5-9H2,1-2H3
InChIKeyAAEFMWCJMSJYIJ-UHFFFAOYSA-N
XLogP1.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
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 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one (CID 15065552) is 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one is Cc1cn(CC#CCN2CCCC2=O)c(C)n1.
What is the InChIKey of 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is AAEFMWCJMSJYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11-10-16(12(2)14-11)8-4-3-7-15-9-5-6-13(15)17/h10H,5-9H2,1-2H3.
What are the key properties of 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 15065552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).