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

C10H6BrNO2 — CID 18979321

IUPAC1-bromo-3-phenylpyrrole-2,5-dione
SMILESO=C1C=C(c2ccccc2)C(=O)N1Br
InChIInChI=1S/C10H6BrNO2/c11-12-9(13)6-8(10(12)14)7-4-2-1-3-5-7/h1-6H
InChIKeyFPDOHAABWLBAKE-UHFFFAOYSA-N
MW252.07 g/mol
LogP1.75
Rot. Bonds1

About 1-bromo-3-phenylpyrrole-2,5-dione

1-bromo-3-phenylpyrrole-2,5-dione (PubChem CID 18979321) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is 1-bromo-3-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-bromo-3-phenylpyrrole-2,5-dione
PubChem CID18979321
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name1-bromo-3-phenylpyrrole-2,5-dione
SMILESO=C1C=C(c2ccccc2)C(=O)N1Br
InChIInChI=1S/C10H6BrNO2/c11-12-9(13)6-8(10(12)14)7-4-2-1-3-5-7/h1-6H
InChIKeyFPDOHAABWLBAKE-UHFFFAOYSA-N
XLogP1.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-phenylpyrrole-2,5-dione?
The IUPAC name of 1-bromo-3-phenylpyrrole-2,5-dione (CID 18979321) is 1-bromo-3-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-bromo-3-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-bromo-3-phenylpyrrole-2,5-dione is O=C1C=C(c2ccccc2)C(=O)N1Br.
What is the InChIKey of 1-bromo-3-phenylpyrrole-2,5-dione?
The InChIKey is FPDOHAABWLBAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-12-9(13)6-8(10(12)14)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 1-bromo-3-phenylpyrrole-2,5-dione?
1-bromo-3-phenylpyrrole-2,5-dione has a molecular weight of 252.07 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-phenylpyrrole-2,5-dione is sourced from PubChem (CID 18979321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).