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

C14H15NO3 — CID 122459258

IUPAC2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione
SMILESCCC1(CCN2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C14H15NO3/c1-2-14(9-18-14)7-8-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6H,2,7-9H2,1H3
InChIKeyRDNFFKOMFURMKU-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds4

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

2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 122459258) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione
PubChem CID122459258
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione
SMILESCCC1(CCN2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C14H15NO3/c1-2-14(9-18-14)7-8-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6H,2,7-9H2,1H3
InChIKeyRDNFFKOMFURMKU-UHFFFAOYSA-N
XLogP1.85
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.85
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-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione
CID 122459425
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-[(2R,4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
CID 2176471
2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
CID 1239413
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
3-(1,3-dioxoisoindol-2-yl)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]propanamide
CID 110359311
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione (CID 122459258) is 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione is CCC1(CCN2C(=O)c3ccccc3C2=O)CO1.
What is the InChIKey of 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is RDNFFKOMFURMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-14(9-18-14)7-8-15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6H,2,7-9H2,1H3.
What are the key properties of 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyloxiran-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122459258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).