7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione

C12H15NO3 — CID 162023315

IUPAC7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione
SMILESCCC12C=CCCC1(C1CO1)C(=O)NC2=O
InChIInChI=1S/C12H15NO3/c1-2-11-5-3-4-6-12(11,8-7-16-8)10(15)13-9(11)14/h3,5,8H,2,4,6-7H2,1H3,(H,13,14,15)
InChIKeyMWSLDJNRFOKRSD-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.77
Rot. Bonds2

About 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione

7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione (PubChem CID 162023315) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione
PubChem CID162023315
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione
SMILESCCC12C=CCCC1(C1CO1)C(=O)NC2=O
InChIInChI=1S/C12H15NO3/c1-2-11-5-3-4-6-12(11,8-7-16-8)10(15)13-9(11)14/h3,5,8H,2,4,6-7H2,1H3,(H,13,14,15)
InChIKeyMWSLDJNRFOKRSD-UHFFFAOYSA-N
XLogP0.77
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione (CID 162023315) is 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione is CCC12C=CCCC1(C1CO1)C(=O)NC2=O.
What is the InChIKey of 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione?
The InChIKey is MWSLDJNRFOKRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-11-5-3-4-6-12(11,8-7-16-8)10(15)13-9(11)14/h3,5,8H,2,4,6-7H2,1H3,(H,13,14,15).
What are the key properties of 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione?
7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione has a molecular weight of 221.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 162023315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).