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

C29H20Br2N2O8 — CID 4127064

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

9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4127064) has the molecular formula C29H20Br2N2O8 and a molecular weight of 684.29 g/mol. Its IUPAC name is 9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-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-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4127064
• Molecular Formula: C29H20Br2N2O8
• Molecular Weight: 684.29 g/mol
• Exact Mass: 681.96
• IUPAC Name: 9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(Br)c1O
• InChI: InChI=1S/C29H20Br2N2O8/c1-41-22-9-12(8-19(30)27(22)36)23-15-6-7-16-24(17(15)10-18-25(23)21(34)11-20(31)26(18)35)29(38)32(28(16)37)13-2-4-14(5-3-13)33(39)40/h2-6,8-9,11,16-17,23-24,36H,7,10H2,1H3
• InChIKey: FBHWXHTZEHOPGK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 144.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.29
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-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-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4127064) is 9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-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-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-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-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(Br)c1O.

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

The InChIKey is FBHWXHTZEHOPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2N2O8/c1-41-22-9-12(8-19(30)27(22)36)23-15-6-7-16-24(17(15)10-18-25(23)21(34)11-20(31)26(18)35)29(38)32(28(16)37)13-2-4-14(5-3-13)33(39)40/h2-6,8-9,11,16-17,23-24,36H,7,10H2,1H3.

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

9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 684.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4127064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).