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

C9H14N2O2 — CID 10797508

IUPAC(3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCN1C(=O)[C@H]2CN(C)C[C@H]2C1=O
InChIInChI=1S/C9H14N2O2/c1-3-11-8(12)6-4-10(2)5-7(6)9(11)13/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyVUHMAZDVYQUJNQ-KNVOCYPGSA-N
MW182.22 g/mol
LogP-0.45
Rot. Bonds1

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

(3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 10797508) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID10797508
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCN1C(=O)[C@H]2CN(C)C[C@H]2C1=O
InChIInChI=1S/C9H14N2O2/c1-3-11-8(12)6-4-10(2)5-7(6)9(11)13/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyVUHMAZDVYQUJNQ-KNVOCYPGSA-N
XLogP-0.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.45
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)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 10797508) is (3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCN1C(=O)[C@H]2CN(C)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is VUHMAZDVYQUJNQ-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-11-8(12)6-4-10(2)5-7(6)9(11)13/h6-7H,3-5H2,1-2H3/t6-,7+.
What are the key properties of (3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 182.22 g/mol, XLogP of -0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 10797508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).