2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone

C8H8N2O4 — CID 163725944

IUPAC2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone
SMILESCN1C(=O)C2C(=O)N(C)C(=O)C2C1=O
InChIInChI=1S/C8H8N2O4/c1-9-5(11)3-4(6(9)12)8(14)10(2)7(3)13/h3-4H,1-2H3
InChIKeyKVOOYUHYWLMLBT-UHFFFAOYSA-N
MW196.16 g/mol
LogP-1.78
Rot. Bonds

About 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone

2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone (PubChem CID 163725944) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone.

Molecular Properties

Compound Name2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone
PubChem CID163725944
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone
SMILESCN1C(=O)C2C(=O)N(C)C(=O)C2C1=O
InChIInChI=1S/C8H8N2O4/c1-9-5(11)3-4(6(9)12)8(14)10(2)7(3)13/h3-4H,1-2H3
InChIKeyKVOOYUHYWLMLBT-UHFFFAOYSA-N
XLogP-1.78
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone?
The IUPAC name of 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone (CID 163725944) is 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone.
What is the SMILES notation for 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone?
The canonical SMILES for 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone is CN1C(=O)C2C(=O)N(C)C(=O)C2C1=O.
What is the InChIKey of 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone?
The InChIKey is KVOOYUHYWLMLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-9-5(11)3-4(6(9)12)8(14)10(2)7(3)13/h3-4H,1-2H3.
What are the key properties of 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone?
2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone has a molecular weight of 196.16 g/mol, XLogP of -1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone is sourced from PubChem (CID 163725944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).