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

C13H13N3O4 — CID 146640556

IUPAC3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C1C(=O)N(C2CCC(=O)NC2=O)C(=O)/C1=N/C=C\C
InChIInChI=1S/C13H13N3O4/c1-3-6-14-10-7(2)12(19)16(13(10)20)8-4-5-9(17)15-11(8)18/h3,6,8H,2,4-5H2,1H3,(H,15,17,18)/b6-3-,14-10+
InChIKeyGUUAEKBCEQYWTJ-UUHSPEGOSA-N
MW275.26 g/mol
LogP-0.31
Rot. Bonds2

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

3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione (PubChem CID 146640556) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione
PubChem CID146640556
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C1C(=O)N(C2CCC(=O)NC2=O)C(=O)/C1=N/C=C\C
InChIInChI=1S/C13H13N3O4/c1-3-6-14-10-7(2)12(19)16(13(10)20)8-4-5-9(17)15-11(8)18/h3,6,8H,2,4-5H2,1H3,(H,15,17,18)/b6-3-,14-10+
InChIKeyGUUAEKBCEQYWTJ-UUHSPEGOSA-N
XLogP-0.31
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.31
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 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione (CID 146640556) is 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione is C=C1C(=O)N(C2CCC(=O)NC2=O)C(=O)/C1=N/C=C\C.
What is the InChIKey of 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione?
The InChIKey is GUUAEKBCEQYWTJ-UUHSPEGOSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-6-14-10-7(2)12(19)16(13(10)20)8-4-5-9(17)15-11(8)18/h3,6,8H,2,4-5H2,1H3,(H,15,17,18)/b6-3-,14-10+.
What are the key properties of 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione?
3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione has a molecular weight of 275.26 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylidene-2,5-dioxo-4-[(Z)-prop-1-enyl]iminopyrrolidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146640556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).