(E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione

C12H18N2O2 — CID 5469016

IUPAC(E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCCC1)N1CCCC1
InChIInChI=1S/C12H18N2O2/c15-11(13-7-1-2-8-13)5-6-12(16)14-9-3-4-10-14/h5-6H,1-4,7-10H2/b6-5+
InChIKeyMZYNGCZLDUSQKA-AATRIKPKSA-N
MW222.29 g/mol
LogP0.79
Rot. Bonds2

About (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione

(E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione (PubChem CID 5469016) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione
PubChem CID5469016
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCCC1)N1CCCC1
InChIInChI=1S/C12H18N2O2/c15-11(13-7-1-2-8-13)5-6-12(16)14-9-3-4-10-14/h5-6H,1-4,7-10H2/b6-5+
InChIKeyMZYNGCZLDUSQKA-AATRIKPKSA-N
XLogP0.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,4-Bis(maleimido)butane
CID 239576
1-(2-Pyrrolidin-1-ylethyl)pyrrole-2,5-dione
CID 60977427
(E)-1,3-dipyrrolidin-1-ylprop-2-en-1-one
CID 12744626
1-[4-(Dimethylamino)butyl]-1H-pyrrole-2,5-dione
CID 20461785
1-[4-(Diethylamino)butyl]pyrrole-2,5-dione
CID 20461786
(2S)-1-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carbonitrile
CID 68064829
N,N-diethylprop-2-enamide;1-pyrrolidin-1-ylprop-2-en-1-one
CID 70415225
2-Methyl-1-pyrrolidin-1-ylprop-2-en-1-one;1-pyrrolidin-1-ylprop-2-en-1-one
CID 70415424
(E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione
CID 71000148
1-(3-Oxo-3-pyrrolidin-1-ylpropyl)pyrrole-2,5-dione
CID 115586376
1-(4-Oxo-4-pyrrolidin-1-ylbutyl)pyrrole-2,5-dione
CID 121327382
4-(Dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
CID 123848342

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione?
The IUPAC name of (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione (CID 5469016) is (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione.
What is the SMILES notation for (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione?
The canonical SMILES for (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione is O=C(/C=C/C(=O)N1CCCC1)N1CCCC1.
What is the InChIKey of (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione?
The InChIKey is MZYNGCZLDUSQKA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-11(13-7-1-2-8-13)5-6-12(16)14-9-3-4-10-14/h5-6H,1-4,7-10H2/b6-5+.
What are the key properties of (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione?
(E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione has a molecular weight of 222.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-dipyrrolidin-1-ylbut-2-ene-1,4-dione is sourced from PubChem (CID 5469016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).