(3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C8H12N2O2 — CID 110876216

IUPAC(3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C8H12N2O2/c1-9-3-5-6(4-9)8(12)10(2)7(5)11/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyVOEVIEOYWXYBBZ-OLQVQODUSA-N
MW168.20 g/mol
LogP-0.84
Rot. Bonds

About (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 110876216) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID110876216
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C8H12N2O2/c1-9-3-5-6(4-9)8(12)10(2)7(5)11/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyVOEVIEOYWXYBBZ-OLQVQODUSA-N
XLogP-0.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 110876216) is (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is VOEVIEOYWXYBBZ-OLQVQODUSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-9-3-5-6(4-9)8(12)10(2)7(5)11/h5-6H,3-4H2,1-2H3/t5-,6+.
What are the key properties of (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 168.20 g/mol, XLogP of -0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 110876216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).