8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C23H21BrCl2N2O5 — CID 5151154

About 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5151154) has the molecular formula C23H21BrCl2N2O5 and a molecular weight of 556.24 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-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-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5151154
• Molecular Formula: C23H21BrCl2N2O5
• Molecular Weight: 556.24 g/mol
• Exact Mass: 554.00
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cccc(O)c3)C2C1=O
• InChI: InChI=1S/C23H21BrCl2N2O5/c1-2-27-18(30)14-7-6-13-15(16(14)19(27)31)9-22(25)20(32)28(10-24)21(33)23(22,26)17(13)11-4-3-5-12(29)8-11/h3-6,8,14-17,29H,2,7,9-10H2,1H3
• InChIKey: NXAKFLFTEMNMGJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.24
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
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-2-ethyl-6-(3-hydroxyphenyl)-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-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5151154) is 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-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-2-ethyl-6-(3-hydroxyphenyl)-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-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cccc(O)c3)C2C1=O.

What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

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

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-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 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5151154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).