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

C28H22BrCl2N3O8 — CID 3633551

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

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3633551) has the molecular formula C28H22BrCl2N3O8 and a molecular weight of 679.31 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3633551
• Molecular Formula: C28H22BrCl2N3O8
• Molecular Weight: 679.31 g/mol
• Exact Mass: 677.00
• IUPAC Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(Br)c1O
• InChI: InChI=1S/C28H22BrCl2N3O8/c1-32-25(38)27(30)11-17-15(21(28(27,31)26(32)39)12-9-18(29)22(35)19(10-12)42-2)7-8-16-20(17)24(37)33(23(16)36)13-3-5-14(6-4-13)34(40)41/h3-7,9-10,16-17,20-21,35H,8,11H2,1-2H3
• InChIKey: VUKXRFLRRXDNGF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.31
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3633551) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-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 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(Br)c1O.

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

The InChIKey is VUKXRFLRRXDNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrCl2N3O8/c1-32-25(38)27(30)11-17-15(21(28(27,31)26(32)39)12-9-18(29)22(35)19(10-12)42-2)7-8-16-20(17)24(37)33(23(16)36)13-3-5-14(6-4-13)34(40)41/h3-7,9-10,16-17,20-21,35H,8,11H2,1-2H3.

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

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 679.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).