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

C30H23BrN2O8 — CID 4278611

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

9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4278611) has the molecular formula C30H23BrN2O8 and a molecular weight of 619.42 g/mol. Its IUPAC name is 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-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-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4278611
• Molecular Formula: C30H23BrN2O8
• Molecular Weight: 619.42 g/mol
• Exact Mass: 618.06
• IUPAC Name: 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1O
• InChI: InChI=1S/C30H23BrN2O8/c1-2-41-23-5-3-4-17(28(23)36)24-16-10-11-18-25(19(16)12-20-26(24)22(34)13-21(31)27(20)35)30(38)32(29(18)37)14-6-8-15(9-7-14)33(39)40/h3-10,13,18-19,24-25,36H,2,11-12H2,1H3
• InChIKey: BGZVRDHVFPLZJK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 144.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.42
LogP ≤ 5	4.67
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-ethoxy-2-hydroxyphenyl)-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-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4278611) is 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-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-ethoxy-2-hydroxyphenyl)-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-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1O.

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

The InChIKey is BGZVRDHVFPLZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O8/c1-2-41-23-5-3-4-17(28(23)36)24-16-10-11-18-25(19(16)12-20-26(24)22(34)13-21(31)27(20)35)30(38)32(29(18)37)14-6-8-15(9-7-14)33(39)40/h3-10,13,18-19,24-25,36H,2,11-12H2,1H3.

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

9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 619.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4278611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).