3-bromo-4-phenylpyrrole-2,5-dione

C10H6BrNO2 — CID 22289789

IUPAC3-bromo-4-phenylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccccc2)=C1Br
InChIInChI=1S/C10H6BrNO2/c11-8-7(9(13)12-10(8)14)6-4-2-1-3-5-6/h1-5H,(H,12,13,14)
InChIKeyZKFUZXJWKBOTLK-UHFFFAOYSA-N
MW252.07 g/mol
LogP1.45
Rot. Bonds1

About 3-bromo-4-phenylpyrrole-2,5-dione

3-bromo-4-phenylpyrrole-2,5-dione (PubChem CID 22289789) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is 3-bromo-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-phenylpyrrole-2,5-dione
PubChem CID22289789
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name3-bromo-4-phenylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccccc2)=C1Br
InChIInChI=1S/C10H6BrNO2/c11-8-7(9(13)12-10(8)14)6-4-2-1-3-5-6/h1-5H,(H,12,13,14)
InChIKeyZKFUZXJWKBOTLK-UHFFFAOYSA-N
XLogP1.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-bromo-4-phenylpyrrole-2,5-dione (CID 22289789) is 3-bromo-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-bromo-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-bromo-4-phenylpyrrole-2,5-dione is O=C1NC(=O)C(c2ccccc2)=C1Br.
What is the InChIKey of 3-bromo-4-phenylpyrrole-2,5-dione?
The InChIKey is ZKFUZXJWKBOTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-8-7(9(13)12-10(8)14)6-4-2-1-3-5-6/h1-5H,(H,12,13,14).
What are the key properties of 3-bromo-4-phenylpyrrole-2,5-dione?
3-bromo-4-phenylpyrrole-2,5-dione has a molecular weight of 252.07 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 22289789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).