(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C10H10N2O4 — CID 102422386

IUPAC(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=C1NC(=O)[C@@H]2C[C@@H]3C(=O)NC(=O)[C@@H]3C[C@H]12
InChIInChI=1S/C10H10N2O4/c13-7-3-1-4-6(10(16)12-8(4)14)2-5(3)9(15)11-7/h3-6H,1-2H2,(H,11,13,15)(H,12,14,16)/t3-,4+,5+,6-
InChIKeyISRZBILIFOXJFK-GUCUJZIJSA-N
MW222.20 g/mol
LogP-1.44
Rot. Bonds

About (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 102422386) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID102422386
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=C1NC(=O)[C@@H]2C[C@@H]3C(=O)NC(=O)[C@@H]3C[C@H]12
InChIInChI=1S/C10H10N2O4/c13-7-3-1-4-6(10(16)12-8(4)14)2-5(3)9(15)11-7/h3-6H,1-2H2,(H,11,13,15)(H,12,14,16)/t3-,4+,5+,6-
InChIKeyISRZBILIFOXJFK-GUCUJZIJSA-N
XLogP-1.44
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 102422386) is (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=C1NC(=O)[C@@H]2C[C@@H]3C(=O)NC(=O)[C@@H]3C[C@H]12.
What is the InChIKey of (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ISRZBILIFOXJFK-GUCUJZIJSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-7-3-1-4-6(10(16)12-8(4)14)2-5(3)9(15)11-7/h3-6H,1-2H2,(H,11,13,15)(H,12,14,16)/t3-,4+,5+,6-.
What are the key properties of (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 222.20 g/mol, XLogP of -1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 102422386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).