3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione

C16H16N2O3 — CID 177344144

IUPAC3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione
SMILESC/C=C1\c2c(C)cccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C16H16N2O3/c1-3-11-14-9(2)5-4-6-10(14)16(21)18(11)12-7-8-13(19)17-15(12)20/h3-6,12H,7-8H2,1-2H3,(H,17,19,20)/b11-3+
InChIKeyDJPVAWYZHCVUQT-QDEBKDIKSA-N
MW284.31 g/mol
LogP1.62
Rot. Bonds1

About 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione

3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 177344144) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione
PubChem CID177344144
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione
SMILESC/C=C1\c2c(C)cccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C16H16N2O3/c1-3-11-14-9(2)5-4-6-10(14)16(21)18(11)12-7-8-13(19)17-15(12)20/h3-6,12H,7-8H2,1-2H3,(H,17,19,20)/b11-3+
InChIKeyDJPVAWYZHCVUQT-QDEBKDIKSA-N
XLogP1.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
2-(2,6-dioxopiperidin-3-yl)-4-prop-1-ynylisoindole-1,3-dione
CID 146410790
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
3-(4-amino-3-methylidene-1-oxoisoindol-2-yl)piperidine-2,6-dione
CID 154595724
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione (CID 177344144) is 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione is C/C=C1\c2c(C)cccc2C(=O)N1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DJPVAWYZHCVUQT-QDEBKDIKSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-11-14-9(2)5-4-6-10(14)16(21)18(11)12-7-8-13(19)17-15(12)20/h3-6,12H,7-8H2,1-2H3,(H,17,19,20)/b11-3+.
What are the key properties of 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione?
3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 284.31 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177344144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).