1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione

C12H14N2O2 — CID 21390512

IUPAC1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC#CCN1CC=CC1
InChIInChI=1S/C12H14N2O2/c15-11-5-6-12(16)14(11)10-4-3-9-13-7-1-2-8-13/h1-2H,5-10H2
InChIKeyVPWNAOBQQVPKDL-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.01
Rot. Bonds2

About 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione

1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione (PubChem CID 21390512) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
PubChem CID21390512
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC#CCN1CC=CC1
InChIInChI=1S/C12H14N2O2/c15-11-5-6-12(16)14(11)10-4-3-9-13-7-1-2-8-13/h1-2H,5-10H2
InChIKeyVPWNAOBQQVPKDL-UHFFFAOYSA-N
XLogP0.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione (CID 21390512) is 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CC#CCN1CC=CC1.
What is the InChIKey of 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
The InChIKey is VPWNAOBQQVPKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-11-5-6-12(16)14(11)10-4-3-9-13-7-1-2-8-13/h1-2H,5-10H2.
What are the key properties of 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione has a molecular weight of 218.26 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dihydropyrrol-1-yl)but-2-ynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 21390512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).