3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole

C13H18N2O3 — CID 70394348

IUPAC3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole
SMILESCCC1=NCCO1.O=C1NC(=O)C2CC=CCC12
InChIInChI=1S/C8H9NO2.C5H9NO/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-5-6-3-4-7-5/h1-2,5-6H,3-4H2,(H,9,10,11);2-4H2,1H3
InChIKeyDGVYASXIOISYIC-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.05
Rot. Bonds1

About 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole

3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole (PubChem CID 70394348) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole
PubChem CID70394348
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole
SMILESCCC1=NCCO1.O=C1NC(=O)C2CC=CCC12
InChIInChI=1S/C8H9NO2.C5H9NO/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-5-6-3-4-7-5/h1-2,5-6H,3-4H2,(H,9,10,11);2-4H2,1H3
InChIKeyDGVYASXIOISYIC-UHFFFAOYSA-N
XLogP1.05
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole 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 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole (CID 70394348) is 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole is CCC1=NCCO1.O=C1NC(=O)C2CC=CCC12.
What is the InChIKey of 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole?
The InChIKey is DGVYASXIOISYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C5H9NO/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-5-6-3-4-7-5/h1-2,5-6H,3-4H2,(H,9,10,11);2-4H2,1H3.
What are the key properties of 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole?
3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole has a molecular weight of 250.30 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 70394348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).