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

C27H19BrCl2FN3O7 — CID 4187332

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

8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4187332) has the molecular formula C27H19BrCl2FN3O7 and a molecular weight of 667.27 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-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-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4187332
• Molecular Formula: C27H19BrCl2FN3O7
• Molecular Weight: 667.27 g/mol
• Exact Mass: 664.98
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H19BrCl2FN3O7/c28-11-32-24(38)26(29)10-17-14(20(27(26,30)25(32)39)16-2-1-3-18(31)21(16)35)8-9-15-19(17)23(37)33(22(15)36)12-4-6-13(7-5-12)34(40)41/h1-8,15,17,19-20,35H,9-11H2
• InChIKey: AYEBKDAZEMTOMD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.27
LogP ≤ 5	4.36
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': '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-(3-fluoro-2-hydroxyphenyl)-2-(4-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-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4187332) is 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-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 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-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-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C(=O)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is AYEBKDAZEMTOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrCl2FN3O7/c28-11-32-24(38)26(29)10-17-14(20(27(26,30)25(32)39)16-2-1-3-18(31)21(16)35)8-9-15-19(17)23(37)33(22(15)36)12-4-6-13(7-5-12)34(40)41/h1-8,15,17,19-20,35H,9-11H2.

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

8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 667.27 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4187332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).