8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C23H21BrCl2N2O5 — CID 3343363

About 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3343363) has the molecular formula C23H21BrCl2N2O5 and a molecular weight of 556.24 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3343363
• Molecular Formula: C23H21BrCl2N2O5
• Molecular Weight: 556.24 g/mol
• Exact Mass: 554.00
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)NC(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(C)c1O
• InChI: InChI=1S/C23H21BrCl2N2O5/c1-9-5-11(6-10(2)17(9)29)16-12-3-4-13-15(19(31)27-18(13)30)14(12)7-22(25)20(32)28(8-24)21(33)23(16,22)26/h3,5-6,13-16,29H,4,7-8H2,1-2H3,(H,27,30,31)
• InChIKey: DUPIFQFHKBRTCX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.24
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3343363) is 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)NC(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(C)c1O.

What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is DUPIFQFHKBRTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O5/c1-9-5-11(6-10(2)17(9)29)16-12-3-4-13-15(19(31)27-18(13)30)14(12)7-22(25)20(32)28(8-24)21(33)23(16,22)26/h3,5-6,13-16,29H,4,7-8H2,1-2H3,(H,27,30,31).

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 556.24 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3343363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).