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

C28H21BrCl2IN3O8 — CID 4662327

About 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-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-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4662327) has the molecular formula C28H21BrCl2IN3O8 and a molecular weight of 805.20 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-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-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4662327
• Molecular Formula: C28H21BrCl2IN3O8
• Molecular Weight: 805.20 g/mol
• Exact Mass: 802.89
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(I)c1O
• InChI: InChI=1S/C28H21BrCl2IN3O8/c1-43-19-8-12(7-18(32)22(19)36)21-15-5-6-16-20(17(15)10-27(30)25(39)33(11-29)26(40)28(21,27)31)24(38)34(23(16)37)13-3-2-4-14(9-13)35(41)42/h2-5,7-9,16-17,20-21,36H,6,10-11H2,1H3
• InChIKey: DKXURHXUUCXSHO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	805.20
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'}

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-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-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4662327) is 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-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-3-iodo-5-methoxyphenyl)-2-(3-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-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(I)c1O.

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

The InChIKey is DKXURHXUUCXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrCl2IN3O8/c1-43-19-8-12(7-18(32)22(19)36)21-15-5-6-16-20(17(15)10-27(30)25(39)33(11-29)26(40)28(21,27)31)24(38)34(23(16)37)13-3-2-4-14(9-13)35(41)42/h2-5,7-9,16-17,20-21,36H,6,10-11H2,1H3.

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-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-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 805.20 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4662327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).