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

C31H25BrN4O10 — CID 4226139

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

9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4226139) has the molecular formula C31H25BrN4O10 and a molecular weight of 693.46 g/mol. Its IUPAC name is 9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4226139
• Molecular Formula: C31H25BrN4O10
• Molecular Weight: 693.46 g/mol
• Exact Mass: 692.08
• IUPAC Name: 9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc1O
• InChI: InChI=1S/C31H25BrN4O10/c1-33(2)28-20(35(42)43)9-14(10-21(28)36(44)45)34-30(40)16-6-5-15-17(26(16)31(34)41)11-18-27(23(38)12-19(32)29(18)39)25(15)13-4-7-24(46-3)22(37)8-13/h4-5,7-10,12,16-17,25-26,37H,6,11H2,1-3H3
• InChIKey: DUBQIIPMBZDQGZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 190.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.46
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

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

The IUPAC name of 9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4226139) is 9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-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-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc1O.

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

The InChIKey is DUBQIIPMBZDQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN4O10/c1-33(2)28-20(35(42)43)9-14(10-21(28)36(44)45)34-30(40)16-6-5-15-17(26(16)31(34)41)11-18-27(23(38)12-19(32)29(18)39)25(15)13-4-7-24(46-3)22(37)8-13/h4-5,7-10,12,16-17,25-26,37H,6,11H2,1-3H3.

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

9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 693.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4226139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).