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

C29H24BrCl2N3O9 — CID 4259081

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

8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4259081) has the molecular formula C29H24BrCl2N3O9 and a molecular weight of 709.33 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-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-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4259081
• Molecular Formula: C29H24BrCl2N3O9
• Molecular Weight: 709.33 g/mol
• Exact Mass: 707.01
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C2CC2(Cl)C(=O)N(CBr)C(=O)C12Cl
• InChI: InChI=1S/C29H24BrCl2N3O9/c1-43-19-9-15(36)10-20(44-2)22(19)23-16-7-8-17-21(18(16)11-28(31)26(39)33(12-30)27(40)29(23,28)32)25(38)34(24(17)37)13-3-5-14(6-4-13)35(41)42/h3-7,9-10,17-18,21,23,36H,8,11-12H2,1-2H3
• InChIKey: MPUDKXSJHVJXCJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 156.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.33
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-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-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4259081) is 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-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-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-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-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C2CC2(Cl)C(=O)N(CBr)C(=O)C12Cl.

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

The InChIKey is MPUDKXSJHVJXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrCl2N3O9/c1-43-19-9-15(36)10-20(44-2)22(19)23-16-7-8-17-21(18(16)11-28(31)26(39)33(12-30)27(40)29(23,28)32)25(38)34(24(17)37)13-3-5-14(6-4-13)35(41)42/h3-7,9-10,17-18,21,23,36H,8,11-12H2,1-2H3.

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

8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 709.33 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4259081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).