1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione

C13H12BrNO3 — CID 94719132

IUPAC1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCOc1ccccc1Br
InChIInChI=1S/C13H12BrNO3/c14-10-4-1-2-5-11(10)18-9-3-8-15-12(16)6-7-13(15)17/h1-2,4-7H,3,8-9H2
InChIKeyVRAFJFPZUSWKPQ-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.14
Rot. Bonds5

About 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione

1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione (PubChem CID 94719132) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione
PubChem CID94719132
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCOc1ccccc1Br
InChIInChI=1S/C13H12BrNO3/c14-10-4-1-2-5-11(10)18-9-3-8-15-12(16)6-7-13(15)17/h1-2,4-7H,3,8-9H2
InChIKeyVRAFJFPZUSWKPQ-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione (CID 94719132) is 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCOc1ccccc1Br.
What is the InChIKey of 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione?
The InChIKey is VRAFJFPZUSWKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-10-4-1-2-5-11(10)18-9-3-8-15-12(16)6-7-13(15)17/h1-2,4-7H,3,8-9H2.
What are the key properties of 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione?
1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione has a molecular weight of 310.15 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromophenoxy)propyl]pyrrole-2,5-dione is sourced from PubChem (CID 94719132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).