2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione

C16H19NO3 — CID 122459425

IUPAC2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione
SMILESCCC1OC1(CC)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO3/c1-3-13-16(4-2,20-13)9-10-17-14(18)11-7-5-6-8-12(11)15(17)19/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyLZMBXAQHFACWDC-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione

2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 122459425) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione
PubChem CID122459425
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione
SMILESCCC1OC1(CC)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO3/c1-3-13-16(4-2,20-13)9-10-17-14(18)11-7-5-6-8-12(11)15(17)19/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyLZMBXAQHFACWDC-UHFFFAOYSA-N
XLogP2.63
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione
CID 122459258
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[(3aS,5S,6S,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
CID 67182091
CID 171374663
CID 171374663
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
2-[3-(2,3-dimethyloxiran-2-yl)propyl]benzo[de]isoquinoline-1,3-dione
CID 140734650
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
CID 1239413

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione (CID 122459425) is 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione is CCC1OC1(CC)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is LZMBXAQHFACWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-13-16(4-2,20-13)9-10-17-14(18)11-7-5-6-8-12(11)15(17)19/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 273.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122459425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).