9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H25BrN2O9 — CID 4187674

About 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4187674) has the molecular formula C32H25BrN2O9 and a molecular weight of 661.46 g/mol. Its IUPAC name is 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4187674
• Molecular Formula: C32H25BrN2O9
• Molecular Weight: 661.46 g/mol
• Exact Mass: 660.07
• IUPAC Name: 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O
• InChI: InChI=1S/C32H25BrN2O9/c1-43-25-10-15(11-26(44-2)30(25)38)6-7-19-18-8-9-20-28(21(18)13-22-27(19)24(36)14-23(33)29(22)37)32(40)34(31(20)39)16-4-3-5-17(12-16)35(41)42/h3-8,10-12,14,19-21,28,38H,9,13H2,1-2H3
• InChIKey: HQFUJPNYNMAGPV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 153.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.46
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4187674) is 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O.

What is the InChIKey of 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is HQFUJPNYNMAGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN2O9/c1-43-25-10-15(11-26(44-2)30(25)38)6-7-19-18-8-9-20-28(21(18)13-22-27(19)24(36)14-23(33)29(22)37)32(40)34(31(20)39)16-4-3-5-17(12-16)35(41)42/h3-8,10-12,14,19-21,28,38H,9,13H2,1-2H3.

What are the key properties of 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 661.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4187674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).