9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C28H18BrFN2O7 — CID 4653904

About 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4653904) has the molecular formula C28H18BrFN2O7 and a molecular weight of 593.36 g/mol. Its IUPAC name is 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4653904
• Molecular Formula: C28H18BrFN2O7
• Molecular Weight: 593.36 g/mol
• Exact Mass: 592.03
• IUPAC Name: 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(c1cccc(F)c1O)C1=CCC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3C1C2
• InChI: InChI=1S/C28H18BrFN2O7/c29-19-11-21(33)24-18(25(19)34)10-17-14(22(24)15-5-2-6-20(30)26(15)35)7-8-16-23(17)28(37)31(27(16)36)12-3-1-4-13(9-12)32(38)39/h1-7,9,11,16-17,22-23,35H,8,10H2
• InChIKey: VNWXLVWJWSVMEH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 134.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.36
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4653904) is 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(c1cccc(F)c1O)C1=CCC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3C1C2.

What is the InChIKey of 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is VNWXLVWJWSVMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrFN2O7/c29-19-11-21(33)24-18(25(19)34)10-17-14(22(24)15-5-2-6-20(30)26(15)35)7-8-16-23(17)28(37)31(27(16)36)12-3-1-4-13(9-12)32(38)39/h1-7,9,11,16-17,22-23,35H,8,10H2.

What are the key properties of 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 593.36 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4653904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).