2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione

C17H13Br2NO2 — CID 118326346

IUPAC2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1cc(Br)c(N2C(=O)c3ccccc3C2=O)c(Br)c1
InChIInChI=1S/C17H13Br2NO2/c1-9(2)10-7-13(18)15(14(19)8-10)20-16(21)11-5-3-4-6-12(11)17(20)22/h3-9H,1-2H3
InChIKeyQVEPWYRBBGOWAG-UHFFFAOYSA-N
MW423.10 g/mol
LogP5.14
Rot. Bonds2

About 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione

2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione (PubChem CID 118326346) has the molecular formula C17H13Br2NO2 and a molecular weight of 423.10 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione
PubChem CID118326346
Molecular FormulaC17H13Br2NO2
Molecular Weight423.10 g/mol
Exact Mass420.93
IUPAC Name2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1cc(Br)c(N2C(=O)c3ccccc3C2=O)c(Br)c1
InChIInChI=1S/C17H13Br2NO2/c1-9(2)10-7-13(18)15(14(19)8-10)20-16(21)11-5-3-4-6-12(11)17(20)22/h3-9H,1-2H3
InChIKeyQVEPWYRBBGOWAG-UHFFFAOYSA-N
XLogP5.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.10
LogP ≤ 55.14
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-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione (CID 118326346) is 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione is CC(C)c1cc(Br)c(N2C(=O)c3ccccc3C2=O)c(Br)c1.
What is the InChIKey of 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione?
The InChIKey is QVEPWYRBBGOWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO2/c1-9(2)10-7-13(18)15(14(19)8-10)20-16(21)11-5-3-4-6-12(11)17(20)22/h3-9H,1-2H3.
What are the key properties of 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione?
2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione has a molecular weight of 423.10 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-propan-2-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 118326346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).