2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid

C25H28BCl3N4O2 — CID 157073492

About 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid

2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid (PubChem CID 157073492) has the molecular formula C25H28BCl3N4O2 and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid
• PubChem CID: 157073492
• Molecular Formula: C25H28BCl3N4O2
• Molecular Weight: 533.70 g/mol
• Exact Mass: 532.14
• IUPAC Name: 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid
• SMILES: C.Cc1cc(-c2cccnc2)c(C)c(Cl)n1.Cc1cc(Cl)c(C)c(Cl)n1.OB(O)c1cccnc1
• InChI: InChI=1S/C12H11ClN2.C7H7Cl2N.C5H6BNO2.CH4/c1-8-6-11(9(2)12(13)15-8)10-4-3-5-14-7-10;1-4-3-6(8)5(2)7(9)10-4;8-6(9)5-2-1-3-7-4-5;/h3-7H,1-2H3;3H,1-2H3;1-4,8-9H;1H4
• InChIKey: ACRWJUKTYJBGRF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid?

The IUPAC name of 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid (CID 157073492) is 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid.

What is the SMILES notation for 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid?

The canonical SMILES for 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid is C.Cc1cc(-c2cccnc2)c(C)c(Cl)n1.Cc1cc(Cl)c(C)c(Cl)n1.OB(O)c1cccnc1.

What is the InChIKey of 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid?

The InChIKey is ACRWJUKTYJBGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2.C7H7Cl2N.C5H6BNO2.CH4/c1-8-6-11(9(2)12(13)15-8)10-4-3-5-14-7-10;1-4-3-6(8)5(2)7(9)10-4;8-6(9)5-2-1-3-7-4-5;/h3-7H,1-2H3;3H,1-2H3;1-4,8-9H;1H4.

What are the key properties of 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid?

2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid has a molecular weight of 533.70 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3,6-dimethyl-4-pyridin-3-ylpyridine;2,4-dichloro-3,6-dimethylpyridine;methane;pyridin-3-ylboronic acid is sourced from PubChem (CID 157073492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).