3,4-bis(4-bromophenyl)pyrrole-2,5-dione

C16H9Br2NO2 — CID 22492692

IUPAC3,4-bis(4-bromophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Br)cc2)=C1c1ccc(Br)cc1
InChIInChI=1S/C16H9Br2NO2/c17-11-5-1-9(2-6-11)13-14(16(21)19-15(13)20)10-3-7-12(18)8-4-10/h1-8H,(H,19,20,21)
InChIKeyRKSSTQUJOQCZMF-UHFFFAOYSA-N
MW407.06 g/mol
LogP3.78
Rot. Bonds2

About 3,4-bis(4-bromophenyl)pyrrole-2,5-dione

3,4-bis(4-bromophenyl)pyrrole-2,5-dione (PubChem CID 22492692) has the molecular formula C16H9Br2NO2 and a molecular weight of 407.06 g/mol. Its IUPAC name is 3,4-bis(4-bromophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(4-bromophenyl)pyrrole-2,5-dione
PubChem CID22492692
Molecular FormulaC16H9Br2NO2
Molecular Weight407.06 g/mol
Exact Mass404.90
IUPAC Name3,4-bis(4-bromophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Br)cc2)=C1c1ccc(Br)cc1
InChIInChI=1S/C16H9Br2NO2/c17-11-5-1-9(2-6-11)13-14(16(21)19-15(13)20)10-3-7-12(18)8-4-10/h1-8H,(H,19,20,21)
InChIKeyRKSSTQUJOQCZMF-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-bromophenyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(4-bromophenyl)pyrrole-2,5-dione (CID 22492692) is 3,4-bis(4-bromophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(4-bromophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(4-bromophenyl)pyrrole-2,5-dione is O=C1NC(=O)C(c2ccc(Br)cc2)=C1c1ccc(Br)cc1.
What is the InChIKey of 3,4-bis(4-bromophenyl)pyrrole-2,5-dione?
The InChIKey is RKSSTQUJOQCZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2NO2/c17-11-5-1-9(2-6-11)13-14(16(21)19-15(13)20)10-3-7-12(18)8-4-10/h1-8H,(H,19,20,21).
What are the key properties of 3,4-bis(4-bromophenyl)pyrrole-2,5-dione?
3,4-bis(4-bromophenyl)pyrrole-2,5-dione has a molecular weight of 407.06 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-bromophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 22492692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).