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

C27H20BrCl2N3O7 — CID 3474721

About 6-(5-bromo-2-hydroxyphenyl)-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-(5-bromo-2-hydroxyphenyl)-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 3474721) has the molecular formula C27H20BrCl2N3O7 and a molecular weight of 649.28 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-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-(5-bromo-2-hydroxyphenyl)-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: 3474721
• Molecular Formula: C27H20BrCl2N3O7
• Molecular Weight: 649.28 g/mol
• Exact Mass: 646.99
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-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: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)C(c3cc(Br)ccc3O)C2(Cl)C1=O
• InChI: InChI=1S/C27H20BrCl2N3O7/c1-31-24(37)26(29)11-18-15(21(27(26,30)25(31)38)17-10-12(28)2-9-19(17)34)7-8-16-20(18)23(36)32(22(16)35)13-3-5-14(6-4-13)33(39)40/h2-7,9-10,16,18,20-21,34H,8,11H2,1H3
• InChIKey: XOJWDPYSVIRTHE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.28
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(5-bromo-2-hydroxyphenyl)-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-(5-bromo-2-hydroxyphenyl)-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 3474721) is 6-(5-bromo-2-hydroxyphenyl)-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-(5-bromo-2-hydroxyphenyl)-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-(5-bromo-2-hydroxyphenyl)-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 CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)C(c3cc(Br)ccc3O)C2(Cl)C1=O.

What is the InChIKey of 6-(5-bromo-2-hydroxyphenyl)-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 XOJWDPYSVIRTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrCl2N3O7/c1-31-24(37)26(29)11-18-15(21(27(26,30)25(31)38)17-10-12(28)2-9-19(17)34)7-8-16-20(18)23(36)32(22(16)35)13-3-5-14(6-4-13)33(39)40/h2-7,9-10,16,18,20-21,34H,8,11H2,1H3.

What are the key properties of 6-(5-bromo-2-hydroxyphenyl)-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-(5-bromo-2-hydroxyphenyl)-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 649.28 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-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 3474721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).