2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione

C16H15NO5 — CID 162711688

IUPAC2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
SMILESCCOc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C16H15NO5/c1-2-22-13-5-3-4-10-14(13)16(21)17(15(10)20)11-7-6-9(18)8-12(11)19/h3-5,11H,2,6-8H2,1H3
InChIKeyLZFWCROFEIVENC-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.37
Rot. Bonds3

About 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione (PubChem CID 162711688) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
PubChem CID162711688
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
SMILESCCOc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C16H15NO5/c1-2-22-13-5-3-4-10-14(13)16(21)17(15(10)20)11-7-6-9(18)8-12(11)19/h3-5,11H,2,6-8H2,1H3
InChIKeyLZFWCROFEIVENC-UHFFFAOYSA-N
XLogP1.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
CID 58307183
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307150
4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307158
2-(2,4-dioxocyclohexyl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 162264033
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
4-(3,4-dihydro-2H-chromen-2-ylmethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
CID 158105718

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione (CID 162711688) is 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione is CCOc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione?
The InChIKey is LZFWCROFEIVENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-2-22-13-5-3-4-10-14(13)16(21)17(15(10)20)11-7-6-9(18)8-12(11)19/h3-5,11H,2,6-8H2,1H3.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione has a molecular weight of 301.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione is sourced from PubChem (CID 162711688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).