1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol

C99H118BBr4N27O19 — CID 159092160

About 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol

1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol (PubChem CID 159092160) has the molecular formula C99H118BBr4N27O19 and a molecular weight of 2320.63 g/mol. Its IUPAC name is 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol.

Molecular Properties

• Compound Name: 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol
• PubChem CID: 159092160
• Molecular Formula: C99H118BBr4N27O19
• Molecular Weight: 2320.63 g/mol
• Exact Mass: 2315.59
• IUPAC Name: 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol
• SMILES: CCc1cc(OC)c(Br)cc1[N+](=O)[O-].COc1cc(N)c([N+](=O)[O-])cc1Br.COc1cc(NC(C)=O)c([N+](=O)[O-])cc1Br.COc1cc2c(cc1-c1cc3nnn(C4CC(C)(C)NC(C)(C)C4)c3nn1)ncn2C.COc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)ncn2C.COc1cc2c(cc1Br)ncn2C.COc1ccc([N+](=O)[O-])c(N)c1.Cn1cnc2cc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)cc21
• InChI: InChI=1S/C22H28N8O.C21H26N8O.C15H21BN2O3.C9H9BrN2O4.C9H9BrN2O.C9H10BrNO3.C7H7BrN2O3.C7H8N2O3/c1-21(2)10-13(11-22(3,4)27-21)30-20-17(25-28-30)8-15(24-26-20)14-7-16-18(9-19(14)31-6)29(5)12-23-16;1-20(2)9-12(10-21(3,4)26-20)29-19-16(24-27-29)7-14(23-25-19)13-6-15-17(8-18(13)30)28(5)11-22-15;1-14(2)15(3,4)21-16(20-14)10-7-11-12(8-13(10)19-6)18(5)9-17-11;1-5(13)11-7-4-9(16-2)6(10)3-8(7)12(14)15;1-12-5-11-7-3-6(10)9(13-2)4-8(7)12;1-3-6-4-9(14-2)7(10)5-8(6)11(12)13;1-13-7-3-5(9)6(10(11)12)2-4(7)8;1-12-5-2-3-7(9(10)11)6(8)4-5/h7-9,12-13,27H,10-11H2,1-6H3;6-8,11-12,26,30H,9-10H2,1-5H3;7-9H,1-6H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3;4-5H,3H2,1-2H3;2-3H,9H2,1H3;2-4H,8H2,1H3
• InChIKey: KCEWHWDAKKWZGT-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 565.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2320.63
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol?

The IUPAC name of 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol (CID 159092160) is 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol.

What is the SMILES notation for 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol?

The canonical SMILES for 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol is CCc1cc(OC)c(Br)cc1[N+](=O)[O-].COc1cc(N)c([N+](=O)[O-])cc1Br.COc1cc(NC(C)=O)c([N+](=O)[O-])cc1Br.COc1cc2c(cc1-c1cc3nnn(C4CC(C)(C)NC(C)(C)C4)c3nn1)ncn2C.COc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)ncn2C.COc1cc2c(cc1Br)ncn2C.COc1ccc([N+](=O)[O-])c(N)c1.Cn1cnc2cc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)cc21.

What is the InChIKey of 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol?

The InChIKey is KCEWHWDAKKWZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O.C21H26N8O.C15H21BN2O3.C9H9BrN2O4.C9H9BrN2O.C9H10BrNO3.C7H7BrN2O3.C7H8N2O3/c1-21(2)10-13(11-22(3,4)27-21)30-20-17(25-28-30)8-15(24-26-20)14-7-16-18(9-19(14)31-6)29(5)12-23-16;1-20(2)9-12(10-21(3,4)26-20)29-19-16(24-27-29)7-14(23-25-19)13-6-15-17(8-18(13)30)28(5)11-22-15;1-14(2)15(3,4)21-16(20-14)10-7-11-12(8-13(10)19-6)18(5)9-17-11;1-5(13)11-7-4-9(16-2)6(10)3-8(7)12(14)15;1-12-5-11-7-3-6(10)9(13-2)4-8(7)12;1-3-6-4-9(14-2)7(10)5-8(6)11(12)13;1-13-7-3-5(9)6(10(11)12)2-4(7)8;1-12-5-2-3-7(9(10)11)6(8)4-5/h7-9,12-13,27H,10-11H2,1-6H3;6-8,11-12,26,30H,9-10H2,1-5H3;7-9H,1-6H3;3-4H,1-2H3,(H,11,13);3-5H,1-2H3;4-5H,3H2,1-2H3;2-3H,9H2,1H3;2-4H,8H2,1H3.

What are the key properties of 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol?

1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol has a molecular weight of 2320.63 g/mol, XLogP of 18.84, 18 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-ethyl-2-methoxy-5-nitrobenzene;5-bromo-6-methoxy-1-methylbenzimidazole;4-bromo-5-methoxy-2-nitroaniline;N-(4-bromo-5-methoxy-2-nitrophenyl)acetamide;6-(6-methoxy-1-methylbenzimidazol-5-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazine;6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-methoxy-2-nitroaniline;3-methyl-6-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]benzimidazol-5-ol is sourced from PubChem (CID 159092160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).