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

C12H15N3O — CID 15065550

IUPAC1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCc1nccn1CC#CCN1CCCC1=O
InChIInChI=1S/C12H15N3O/c1-11-13-6-10-14(11)7-2-3-8-15-9-4-5-12(15)16/h6,10H,4-5,7-9H2,1H3
InChIKeyKWBBYHOSQKDRRU-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.82
Rot. Bonds2

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

1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one (PubChem CID 15065550) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
PubChem CID15065550
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCc1nccn1CC#CCN1CCCC1=O
InChIInChI=1S/C12H15N3O/c1-11-13-6-10-14(11)7-2-3-8-15-9-4-5-12(15)16/h6,10H,4-5,7-9H2,1H3
InChIKeyKWBBYHOSQKDRRU-UHFFFAOYSA-N
XLogP0.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.82
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-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one (CID 15065550) is 1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one is Cc1nccn1CC#CCN1CCCC1=O.
What is the InChIKey of 1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is KWBBYHOSQKDRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-11-13-6-10-14(11)7-2-3-8-15-9-4-5-12(15)16/h6,10H,4-5,7-9H2,1H3.
What are the key properties of 1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one has a molecular weight of 217.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 15065550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).