3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione

C16H10BrNO3 — CID 54702980

IUPAC3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O
InChIInChI=1S/C16H10BrNO3/c17-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13-14(19)16(21)18-15(13)20/h1-8H,(H2,18,19,20,21)
InChIKeyWMLWRZOUOGMDNS-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.04
Rot. Bonds2

About 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione

3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione (PubChem CID 54702980) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione
PubChem CID54702980
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O
InChIInChI=1S/C16H10BrNO3/c17-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13-14(19)16(21)18-15(13)20/h1-8H,(H2,18,19,20,21)
InChIKeyWMLWRZOUOGMDNS-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.04
H-Bond Donors ≤ 52
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 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione (CID 54702980) is 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione is O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O.
What is the InChIKey of 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione?
The InChIKey is WMLWRZOUOGMDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13-14(19)16(21)18-15(13)20/h1-8H,(H2,18,19,20,21).
What are the key properties of 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione?
3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione has a molecular weight of 344.16 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54702980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).