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

C22H17Br2Cl2N3O6 — CID 4581469

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

6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4581469) has the molecular formula C22H17Br2Cl2N3O6 and a molecular weight of 650.11 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 4581469
• Molecular Formula: C22H17Br2Cl2N3O6
• Molecular Weight: 650.11 g/mol
• Exact Mass: 646.89
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: NC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cc(Br)ccc3O)C2C1=O
• InChI: InChI=1S/C22H17Br2Cl2N3O6/c23-7-28-18(33)21(25)6-12-9(2-3-10-14(12)17(32)29(16(10)31)20(27)35)15(22(21,26)19(28)34)11-5-8(24)1-4-13(11)30/h1-2,4-5,10,12,14-15,30H,3,6-7H2,(H2,27,35)
• InChIKey: RDHFHRGJWWUDAT-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 4581469) is 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is NC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cc(Br)ccc3O)C2C1=O.

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

The InChIKey is RDHFHRGJWWUDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2Cl2N3O6/c23-7-28-18(33)21(25)6-12-9(2-3-10-14(12)17(32)29(16(10)31)20(27)35)15(22(21,26)19(28)34)11-5-8(24)1-4-13(11)30/h1-2,4-5,10,12,14-15,30H,3,6-7H2,(H2,27,35).

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

6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 650.11 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4581469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).