6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H25BrN4O10 — CID 3702438

About 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3702438) has the molecular formula C33H25BrN4O10 and a molecular weight of 717.49 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3702438
• Molecular Formula: C33H25BrN4O10
• Molecular Weight: 717.49 g/mol
• Exact Mass: 716.08
• IUPAC Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)c1O
• InChI: InChI=1S/C33H25BrN4O10/c1-48-25-13-15(34)12-23(29(25)39)26-20-10-11-21-27(32(42)35(30(21)40)16-2-6-18(7-3-16)37(44)45)22(20)14-24-28(26)33(43)36(31(24)41)17-4-8-19(9-5-17)38(46)47/h2-10,12-13,21-22,24,26-28,39H,11,14H2,1H3
• InChIKey: VBUQUHCASRRLQU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 190.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3702438) is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)c1O.

What is the InChIKey of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is VBUQUHCASRRLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN4O10/c1-48-25-13-15(34)12-23(29(25)39)26-20-10-11-21-27(32(42)35(30(21)40)16-2-6-18(7-3-16)37(44)45)22(20)14-24-28(26)33(43)36(31(24)41)17-4-8-19(9-5-17)38(46)47/h2-10,12-13,21-22,24,26-28,39H,11,14H2,1H3.

What are the key properties of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 717.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3702438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).