2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione

C15H9BrClNO2 — CID 1219486

IUPAC2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1Br
InChIInChI=1S/C15H9BrClNO2/c1-8-2-4-10(7-13(8)16)18-14(19)11-5-3-9(17)6-12(11)15(18)20/h2-7H,1H3
InChIKeyFOIGUAPUMSHXGT-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.21
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione

2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione (PubChem CID 1219486) has the molecular formula C15H9BrClNO2 and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione
PubChem CID1219486
Molecular FormulaC15H9BrClNO2
Molecular Weight350.60 g/mol
Exact Mass348.95
IUPAC Name2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1Br
InChIInChI=1S/C15H9BrClNO2/c1-8-2-4-10(7-13(8)16)18-14(19)11-5-3-9(17)6-12(11)15(18)20/h2-7H,1H3
InChIKeyFOIGUAPUMSHXGT-UHFFFAOYSA-N
XLogP4.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.21
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-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione (CID 1219486) is 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione?
The InChIKey is FOIGUAPUMSHXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO2/c1-8-2-4-10(7-13(8)16)18-14(19)11-5-3-9(17)6-12(11)15(18)20/h2-7H,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione?
2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione has a molecular weight of 350.60 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione is sourced from PubChem (CID 1219486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).