3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione

C16H18N2O3 — CID 177212209

IUPAC3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
SMILESC=CC1=C(/C=C(/C)C=C)CN(C2CCC(=O)NC2=O)C1=O
InChIInChI=1S/C16H18N2O3/c1-4-10(3)8-11-9-18(16(21)12(11)5-2)13-6-7-14(19)17-15(13)20/h4-5,8,13H,1-2,6-7,9H2,3H3,(H,17,19,20)/b10-8-
InChIKeyJABXIUVBLRRSDB-NTMALXAHSA-N
MW286.33 g/mol
LogP1.25
Rot. Bonds4

About 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione

3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione (PubChem CID 177212209) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
PubChem CID177212209
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
SMILESC=CC1=C(/C=C(/C)C=C)CN(C2CCC(=O)NC2=O)C1=O
InChIInChI=1S/C16H18N2O3/c1-4-10(3)8-11-9-18(16(21)12(11)5-2)13-6-7-14(19)17-15(13)20/h4-5,8,13H,1-2,6-7,9H2,3H3,(H,17,19,20)/b10-8-
InChIKeyJABXIUVBLRRSDB-NTMALXAHSA-N
XLogP1.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione;methane
CID 177212208
ethane;4-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione;methane
CID 177212189
acetylene;ethane;3-(4-ethenyl-3-ethyl-5-oxo-2H-pyrrol-1-yl)piperidine-2,6-dione
CID 176988345
3-[4-methyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 155296764
3-[3-ethyl-5-oxo-4-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 171627610
3-[(3E)-3-(3-methylbut-2-enylidene)-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 144997340
3-(5-ethenyl-4-ethyl-2,3-dihydropyrrol-1-yl)piperidine-2,6-dione
CID 176988089
(3R)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]piperidine-2,6-dione
CID 130441981
3-[4,5-bis(ethenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]piperidine-2,6-dione;ethane;fluoromethane
CID 170739207
[(2E)-2-[(4E)-1-(2,6-dioxopiperidin-3-yl)-4-ethylidene-2-oxopyrrolidin-3-ylidene]ethylidene]tungsten
CID 171627444
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
3-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]piperidine-2,6-dione
CID 171565227

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione (CID 177212209) is 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione is C=CC1=C(/C=C(/C)C=C)CN(C2CCC(=O)NC2=O)C1=O.
What is the InChIKey of 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione?
The InChIKey is JABXIUVBLRRSDB-NTMALXAHSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-10(3)8-11-9-18(16(21)12(11)5-2)13-6-7-14(19)17-15(13)20/h4-5,8,13H,1-2,6-7,9H2,3H3,(H,17,19,20)/b10-8-.
What are the key properties of 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione?
3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 286.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethenyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).