2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione

C14H20N2O2 — CID 58310195

IUPAC2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCC(C)(C)N1C(=O)c2cn(C(C)(C)C)cc2C1=O
InChIInChI=1S/C14H20N2O2/c1-13(2,3)15-7-9-10(8-15)12(18)16(11(9)17)14(4,5)6/h7-8H,1-6H3
InChIKeyMSUWRJMSTSCJOF-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.64
Rot. Bonds

About 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione

2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 58310195) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID58310195
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCC(C)(C)N1C(=O)c2cn(C(C)(C)C)cc2C1=O
InChIInChI=1S/C14H20N2O2/c1-13(2,3)15-7-9-10(8-15)12(18)16(11(9)17)14(4,5)6/h7-8H,1-6H3
InChIKeyMSUWRJMSTSCJOF-UHFFFAOYSA-N
XLogP2.64
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.64
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 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione (CID 58310195) is 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione is CC(C)(C)N1C(=O)c2cn(C(C)(C)C)cc2C1=O.
What is the InChIKey of 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is MSUWRJMSTSCJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-13(2,3)15-7-9-10(8-15)12(18)16(11(9)17)14(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione?
2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 248.33 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butylpyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 58310195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).