2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione

C6H3BrN2O2 — CID 174988361

IUPAC2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
SMILESO=C1Nc2cc(Br)[nH]c2C1=O
InChIInChI=1S/C6H3BrN2O2/c7-3-1-2-4(9-3)5(10)6(11)8-2/h1,9H,(H,8,10,11)
InChIKeyIGQJSCZUHZWDGW-UHFFFAOYSA-N
MW215.01 g/mol
LogP0.91
Rot. Bonds

About 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione

2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione (PubChem CID 174988361) has the molecular formula C6H3BrN2O2 and a molecular weight of 215.01 g/mol. Its IUPAC name is 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione.

Molecular Properties

Compound Name2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
PubChem CID174988361
Molecular FormulaC6H3BrN2O2
Molecular Weight215.01 g/mol
Exact Mass213.94
IUPAC Name2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
SMILESO=C1Nc2cc(Br)[nH]c2C1=O
InChIInChI=1S/C6H3BrN2O2/c7-3-1-2-4(9-3)5(10)6(11)8-2/h1,9H,(H,8,10,11)
InChIKeyIGQJSCZUHZWDGW-UHFFFAOYSA-N
XLogP0.91
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.01
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The IUPAC name of 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione (CID 174988361) is 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione.
What is the SMILES notation for 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The canonical SMILES for 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione is O=C1Nc2cc(Br)[nH]c2C1=O.
What is the InChIKey of 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
The InChIKey is IGQJSCZUHZWDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O2/c7-3-1-2-4(9-3)5(10)6(11)8-2/h1,9H,(H,8,10,11).
What are the key properties of 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione?
2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione has a molecular weight of 215.01 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione is sourced from PubChem (CID 174988361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).