5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane

C16H21N3O4 — CID 144947840

IUPAC5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane
SMILESC/C=C\C=C1\C(=O)N(C2C(=O)NC(=O)NC2=O)C\C1=C\C.CC
InChIInChI=1S/C14H15N3O4.C2H6/c1-3-5-6-9-8(4-2)7-17(13(9)20)10-11(18)15-14(21)16-12(10)19;1-2/h3-6,10H,7H2,1-2H3,(H2,15,16,18,19,21);1-2H3/b5-3-,8-4-,9-6+;
InChIKeyRHZGTQDOULMBJC-ASNDAQBLSA-N
MW319.36 g/mol
LogP1.04
Rot. Bonds2

About 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane

5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane (PubChem CID 144947840) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane.

Molecular Properties

Compound Name5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane
PubChem CID144947840
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane
SMILESC/C=C\C=C1\C(=O)N(C2C(=O)NC(=O)NC2=O)C\C1=C\C.CC
InChIInChI=1S/C14H15N3O4.C2H6/c1-3-5-6-9-8(4-2)7-17(13(9)20)10-11(18)15-14(21)16-12(10)19;1-2/h3-6,10H,7H2,1-2H3,(H2,15,16,18,19,21);1-2H3/b5-3-,8-4-,9-6+;
InChIKeyRHZGTQDOULMBJC-ASNDAQBLSA-N
XLogP1.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane?
The IUPAC name of 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane (CID 144947840) is 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane.
What is the SMILES notation for 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane?
The canonical SMILES for 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane is C/C=C\C=C1\C(=O)N(C2C(=O)NC(=O)NC2=O)C\C1=C\C.CC.
What is the InChIKey of 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane?
The InChIKey is RHZGTQDOULMBJC-ASNDAQBLSA-N. The full InChI is InChI=1S/C14H15N3O4.C2H6/c1-3-5-6-9-8(4-2)7-17(13(9)20)10-11(18)15-14(21)16-12(10)19;1-2/h3-6,10H,7H2,1-2H3,(H2,15,16,18,19,21);1-2H3/b5-3-,8-4-,9-6+;.
What are the key properties of 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane?
5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane has a molecular weight of 319.36 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,4E)-3-[(Z)-but-2-enylidene]-4-ethylidene-2-oxopyrrolidin-1-yl]-1,3-diazinane-2,4,6-trione;ethane is sourced from PubChem (CID 144947840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).