(3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C8H11NO2 — CID 6992236

IUPAC(3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+
InChIKeyWLDMPODMCFGWAA-OLQVQODUSA-N
MW153.18 g/mol
LogP0.45
Rot. Bonds

About (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 6992236) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID6992236
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+
InChIKeyWLDMPODMCFGWAA-OLQVQODUSA-N
XLogP0.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 6992236) is (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1NC(=O)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WLDMPODMCFGWAA-OLQVQODUSA-N. The full InChI is InChI=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+.
What are the key properties of (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 153.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 6992236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).