2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione

C18H11BrClFN2O3 — CID 10433225

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
SMILESO=C1CC2(C(=O)N1)c1cc(Cl)ccc1C(=O)N2Cc1ccc(Br)cc1F
InChIInChI=1S/C18H11BrClFN2O3/c19-10-2-1-9(14(21)5-10)8-23-16(25)12-4-3-11(20)6-13(12)18(23)7-15(24)22-17(18)26/h1-6H,7-8H2,(H,22,24,26)
InChIKeyBVZOQHDKUIMGGL-UHFFFAOYSA-N
MW437.65 g/mol
LogP3.14
Rot. Bonds2

About 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione

2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione (PubChem CID 10433225) has the molecular formula C18H11BrClFN2O3 and a molecular weight of 437.65 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
PubChem CID10433225
Molecular FormulaC18H11BrClFN2O3
Molecular Weight437.65 g/mol
Exact Mass435.96
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
SMILESO=C1CC2(C(=O)N1)c1cc(Cl)ccc1C(=O)N2Cc1ccc(Br)cc1F
InChIInChI=1S/C18H11BrClFN2O3/c19-10-2-1-9(14(21)5-10)8-23-16(25)12-4-3-11(20)6-13(12)18(23)7-15(24)22-17(18)26/h1-6H,7-8H2,(H,22,24,26)
InChIKeyBVZOQHDKUIMGGL-UHFFFAOYSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 53.14
H-Bond Donors ≤ 51
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 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione (CID 10433225) is 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione is O=C1CC2(C(=O)N1)c1cc(Cl)ccc1C(=O)N2Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione?
The InChIKey is BVZOQHDKUIMGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClFN2O3/c19-10-2-1-9(14(21)5-10)8-23-16(25)12-4-3-11(20)6-13(12)18(23)7-15(24)22-17(18)26/h1-6H,7-8H2,(H,22,24,26).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione?
2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione has a molecular weight of 437.65 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-5-chlorospiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione is sourced from PubChem (CID 10433225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).