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

C26H18BrNO6 — CID 4231712

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

9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4231712) has the molecular formula C26H18BrNO6 and a molecular weight of 520.34 g/mol. Its IUPAC name is 9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4231712
• Molecular Formula: C26H18BrNO6
• Molecular Weight: 520.34 g/mol
• Exact Mass: 519.03
• IUPAC Name: 9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-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(c1ccc(O)c3ccccc13)C1=CCC3C(=O)N(O)C(=O)C3C1C2
• InChI: InChI=1S/C26H18BrNO6/c27-18-10-20(30)23-17(24(18)31)9-16-14(5-6-15-22(16)26(33)28(34)25(15)32)21(23)13-7-8-19(29)12-4-2-1-3-11(12)13/h1-5,7-8,10,15-16,21-22,29,34H,6,9H2
• InChIKey: HWFHJLNGQCDXAN-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.34
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4231712) is 9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-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(c1ccc(O)c3ccccc13)C1=CCC3C(=O)N(O)C(=O)C3C1C2.

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

The InChIKey is HWFHJLNGQCDXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO6/c27-18-10-20(30)23-17(24(18)31)9-16-14(5-6-15-22(16)26(33)28(34)25(15)32)21(23)13-7-8-19(29)12-4-2-1-3-11(12)13/h1-5,7-8,10,15-16,21-22,29,34H,6,9H2.

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

9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 520.34 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-hydroxy-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4231712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).