2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H20N2O4 — CID 13357777

IUPAC2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H20N2O4/c21-15-11-5-1-2-6-12(11)16(22)19(15)9-10-20-17(23)13-7-3-4-8-14(13)18(20)24/h1-4,11-14H,5-10H2
InChIKeyROOJKULMGBXOSJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.89
Rot. Bonds3

About 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 13357777) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID13357777
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H20N2O4/c21-15-11-5-1-2-6-12(11)16(22)19(15)9-10-20-17(23)13-7-3-4-8-14(13)18(20)24/h1-4,11-14H,5-10H2
InChIKeyROOJKULMGBXOSJ-UHFFFAOYSA-N
XLogP0.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 13357777) is 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ROOJKULMGBXOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-15-11-5-1-2-6-12(11)16(22)19(15)9-10-20-17(23)13-7-3-4-8-14(13)18(20)24/h1-4,11-14H,5-10H2.
What are the key properties of 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 328.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 13357777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).