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

C15H21NO3 — CID 162023314

IUPAC7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene
SMILESC=CC.CCC12C=CCCC1(C1CO1)C(=O)NC2=O
InChIInChI=1S/C12H15NO3.C3H6/c1-2-11-5-3-4-6-12(11,8-7-16-8)10(15)13-9(11)14;1-3-2/h3,5,8H,2,4,6-7H2,1H3,(H,13,14,15);3H,1H2,2H3
InChIKeyYVALLWQBIDMBBE-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.97
Rot. Bonds2

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

7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene (PubChem CID 162023314) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene.

Molecular Properties

Compound Name7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene
PubChem CID162023314
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene
SMILESC=CC.CCC12C=CCCC1(C1CO1)C(=O)NC2=O
InChIInChI=1S/C12H15NO3.C3H6/c1-2-11-5-3-4-6-12(11,8-7-16-8)10(15)13-9(11)14;1-3-2/h3,5,8H,2,4,6-7H2,1H3,(H,13,14,15);3H,1H2,2H3
InChIKeyYVALLWQBIDMBBE-UHFFFAOYSA-N
XLogP1.97
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene?
The IUPAC name of 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene (CID 162023314) is 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene.
What is the SMILES notation for 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene?
The canonical SMILES for 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene is C=CC.CCC12C=CCCC1(C1CO1)C(=O)NC2=O.
What is the InChIKey of 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene?
The InChIKey is YVALLWQBIDMBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C3H6/c1-2-11-5-3-4-6-12(11,8-7-16-8)10(15)13-9(11)14;1-3-2/h3,5,8H,2,4,6-7H2,1H3,(H,13,14,15);3H,1H2,2H3.
What are the key properties of 7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene?
7a-ethyl-3a-(oxiran-2-yl)-4,5-dihydroisoindole-1,3-dione;prop-1-ene has a molecular weight of 263.34 g/mol, XLogP of 1.97, 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;prop-1-ene is sourced from PubChem (CID 162023314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).