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

C28H20Br3Cl2N3O8 — CID 3562932

About 8-(bromomethyl)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3562932) has the molecular formula C28H20Br3Cl2N3O8 and a molecular weight of 837.10 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3562932
• Molecular Formula: C28H20Br3Cl2N3O8
• Molecular Weight: 837.10 g/mol
• Exact Mass: 832.82
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-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)c(Br)c(Br)c1O
• InChI: InChI=1S/C28H20Br3Cl2N3O8/c1-44-17-8-15(20(30)21(31)22(17)37)19-13-5-6-14-18(16(13)9-27(32)25(40)34(10-29)26(41)28(19,27)33)24(39)35(23(14)38)11-3-2-4-12(7-11)36(42)43/h2-5,7-8,14,16,18-19,37H,6,9-10H2,1H3
• InChIKey: IWQWCSMCSDJSFC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.10
LogP ≤ 5	5.75
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': '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-(2,3-dibromo-4-hydroxy-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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3562932) is 8-(bromomethyl)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-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-(2,3-dibromo-4-hydroxy-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-(2,3-dibromo-4-hydroxy-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)c(Br)c(Br)c1O.

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

The InChIKey is IWQWCSMCSDJSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br3Cl2N3O8/c1-44-17-8-15(20(30)21(31)22(17)37)19-13-5-6-14-18(16(13)9-27(32)25(40)34(10-29)26(41)28(19,27)33)24(39)35(23(14)38)11-3-2-4-12(7-11)36(42)43/h2-5,7-8,14,16,18-19,37H,6,9-10H2,1H3.

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-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-(2,3-dibromo-4-hydroxy-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 837.10 g/mol, XLogP of 5.75, 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-(2,3-dibromo-4-hydroxy-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 3562932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).