2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile

C26H26BBrCl2N6O2 — CID 160684089

About 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile

2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile (PubChem CID 160684089) has the molecular formula C26H26BBrCl2N6O2 and a molecular weight of 616.16 g/mol. Its IUPAC name is 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile
• PubChem CID: 160684089
• Molecular Formula: C26H26BBrCl2N6O2
• Molecular Weight: 616.16 g/mol
• Exact Mass: 614.08
• IUPAC Name: 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile
• SMILES: Cn1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2c1CC#N.Cn1nc2ccc(Br)c(Cl)c2c1CC#N
• InChI: InChI=1S/C16H19BClN3O2.C10H7BrClN3/c1-15(2)16(3,4)23-17(22-15)10-6-7-11-13(14(10)18)12(8-9-19)21(5)20-11;1-15-8(4-5-13)9-7(14-15)3-2-6(11)10(9)12/h6-7H,8H2,1-5H3;2-3H,4H2,1H3
• InChIKey: RONKMIHDIFNNOL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 101.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.16
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile?

The IUPAC name of 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile (CID 160684089) is 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile.

What is the SMILES notation for 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile?

The canonical SMILES for 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile is Cn1nc2ccc(B3OC(C)(C)C(C)(C)O3)c(Cl)c2c1CC#N.Cn1nc2ccc(Br)c(Cl)c2c1CC#N.

What is the InChIKey of 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile?

The InChIKey is RONKMIHDIFNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BClN3O2.C10H7BrClN3/c1-15(2)16(3,4)23-17(22-15)10-6-7-11-13(14(10)18)12(8-9-19)21(5)20-11;1-15-8(4-5-13)9-7(14-15)3-2-6(11)10(9)12/h6-7H,8H2,1-5H3;2-3H,4H2,1H3.

What are the key properties of 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile?

2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile has a molecular weight of 616.16 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-4-chloro-2-methylindazol-3-yl)acetonitrile;2-[4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]acetonitrile is sourced from PubChem (CID 160684089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).