ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione

C16H21N3O4 — CID 144947805

IUPACethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC/C=C\N=C1\C(=O)N(C2CCC(=O)NC2=O)C(=O)\C1=C\C.CC
InChIInChI=1S/C14H15N3O4.C2H6/c1-3-7-15-11-8(4-2)13(20)17(14(11)21)9-5-6-10(18)16-12(9)19;1-2/h3-4,7,9H,5-6H2,1-2H3,(H,16,18,19);1-2H3/b7-3-,8-4+,15-11+;
InChIKeyDGUKDNUWXDIKCK-YEIBRDHESA-N
MW319.36 g/mol
LogP1.11
Rot. Bonds2

About ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione

ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione (PubChem CID 144947805) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Nameethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione
PubChem CID144947805
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC/C=C\N=C1\C(=O)N(C2CCC(=O)NC2=O)C(=O)\C1=C\C.CC
InChIInChI=1S/C14H15N3O4.C2H6/c1-3-7-15-11-8(4-2)13(20)17(14(11)21)9-5-6-10(18)16-12(9)19;1-2/h3-4,7,9H,5-6H2,1-2H3,(H,16,18,19);1-2H3/b7-3-,8-4+,15-11+;
InChIKeyDGUKDNUWXDIKCK-YEIBRDHESA-N
XLogP1.11
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione?
The IUPAC name of ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione (CID 144947805) is ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione?
The canonical SMILES for ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione is C/C=C\N=C1\C(=O)N(C2CCC(=O)NC2=O)C(=O)\C1=C\C.CC.
What is the InChIKey of ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione?
The InChIKey is DGUKDNUWXDIKCK-YEIBRDHESA-N. The full InChI is InChI=1S/C14H15N3O4.C2H6/c1-3-7-15-11-8(4-2)13(20)17(14(11)21)9-5-6-10(18)16-12(9)19;1-2/h3-4,7,9H,5-6H2,1-2H3,(H,16,18,19);1-2H3/b7-3-,8-4+,15-11+;.
What are the key properties of ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione?
ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione has a molecular weight of 319.36 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3E)-3-ethylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 144947805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).