4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C56H67BBr3N9O4 — CID 162087125

About 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 162087125) has the molecular formula C56H67BBr3N9O4 and a molecular weight of 1180.73 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 162087125
• Molecular Formula: C56H67BBr3N9O4
• Molecular Weight: 1180.73 g/mol
• Exact Mass: 1177.30
• IUPAC Name: 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: Cc1cc(Br)c(C)cc1N.Cc1cc2[nH]ncc2cc1Br.Cc1cc2c(cnn2C)cc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(cnn2C)cc1Br.Cc1ccc(C)c(N)c1.Cc1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C15H21BN2O2.C9H9BrN2.C8H7BrN2.C8H10BrN.C8H9NO2.C8H11N/c1-10-7-13-11(9-17-18(13)6)8-12(10)16-19-14(2,3)15(4,5)20-16;1-6-3-9-7(4-8(6)10)5-11-12(9)2;1-5-2-8-6(3-7(5)9)4-10-11-8;1-5-4-8(10)6(2)3-7(5)9;1-6-3-4-7(2)8(5-6)9(10)11;1-6-3-4-7(2)8(9)5-6/h7-9H,1-6H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);3-4H,10H2,1-2H3;3-5H,1-2H3;3-5H,9H2,1-2H3
• InChIKey: ZDCPJQRJTMAQSE-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 177.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.73
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 162087125) is 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1cc(Br)c(C)cc1N.Cc1cc2[nH]ncc2cc1Br.Cc1cc2c(cnn2C)cc1B1OC(C)(C)C(C)(C)O1.Cc1cc2c(cnn2C)cc1Br.Cc1ccc(C)c(N)c1.Cc1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is ZDCPJQRJTMAQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2.C9H9BrN2.C8H7BrN2.C8H10BrN.C8H9NO2.C8H11N/c1-10-7-13-11(9-17-18(13)6)8-12(10)16-19-14(2,3)15(4,5)20-16;1-6-3-9-7(4-8(6)10)5-11-12(9)2;1-5-2-8-6(3-7(5)9)4-10-11-8;1-5-4-8(10)6(2)3-7(5)9;1-6-3-4-7(2)8(5-6)9(10)11;1-6-3-4-7(2)8(9)5-6/h7-9H,1-6H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);3-4H,10H2,1-2H3;3-5H,1-2H3;3-5H,9H2,1-2H3.

What are the key properties of 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1180.73 g/mol, XLogP of 14.20, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,5-dimethylaniline;5-bromo-1,6-dimethylindazole;5-bromo-6-methyl-1H-indazole;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 162087125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).