2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione

C21H13BrClNO2 — CID 10788585

IUPAC2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1c(Br)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H13BrClNO2/c22-19-7-3-6-15(13-8-10-14(23)11-9-13)18(19)12-24-20(25)16-4-1-2-5-17(16)21(24)26/h1-11H,12H2
InChIKeyQXXLHRMWZMPNED-UHFFFAOYSA-N
MW426.70 g/mol
LogP5.57
Rot. Bonds3

About 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione

2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 10788585) has the molecular formula C21H13BrClNO2 and a molecular weight of 426.70 g/mol. Its IUPAC name is 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID10788585
Molecular FormulaC21H13BrClNO2
Molecular Weight426.70 g/mol
Exact Mass424.98
IUPAC Name2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1c(Br)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H13BrClNO2/c22-19-7-3-6-15(13-8-10-14(23)11-9-13)18(19)12-24-20(25)16-4-1-2-5-17(16)21(24)26/h1-11H,12H2
InChIKeyQXXLHRMWZMPNED-UHFFFAOYSA-N
XLogP5.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
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 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione (CID 10788585) is 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1c(Br)cccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is QXXLHRMWZMPNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClNO2/c22-19-7-3-6-15(13-8-10-14(23)11-9-13)18(19)12-24-20(25)16-4-1-2-5-17(16)21(24)26/h1-11H,12H2.
What are the key properties of 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione?
2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 426.70 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-6-(4-chlorophenyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 10788585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).