2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid

C29H33BCl2N2O2 — CID 157378902

IUPAC2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid
SMILESCc1cc(C)c(-c2ccc(Cl)nc2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Cc1ccc(Cl)nc1
InChIInChI=1S/C14H14ClN.C9H13BO2.C6H6ClN/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(15)16-8-12;1-6-4-7(2)9(10(11)12)8(3)5-6;1-5-2-3-6(7)8-4-5/h4-8H,1-3H3;4-5,11-12H,1-3H3;2-4H,1H3
InChIKeyBKQJASIGEFWEBV-UHFFFAOYSA-N
MW523.31 g/mol
LogP6.66
Rot. Bonds2

About 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid

2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid (PubChem CID 157378902) has the molecular formula C29H33BCl2N2O2 and a molecular weight of 523.31 g/mol. Its IUPAC name is 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid.

Molecular Properties

Compound Name2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid
PubChem CID157378902
Molecular FormulaC29H33BCl2N2O2
Molecular Weight523.31 g/mol
Exact Mass522.20
IUPAC Name2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid
SMILESCc1cc(C)c(-c2ccc(Cl)nc2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Cc1ccc(Cl)nc1
InChIInChI=1S/C14H14ClN.C9H13BO2.C6H6ClN/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(15)16-8-12;1-6-4-7(2)9(10(11)12)8(3)5-6;1-5-2-3-6(7)8-4-5/h4-8H,1-3H3;4-5,11-12H,1-3H3;2-4H,1H3
InChIKeyBKQJASIGEFWEBV-UHFFFAOYSA-N
XLogP6.66
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.31
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid?
The IUPAC name of 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid (CID 157378902) is 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid.
What is the SMILES notation for 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid?
The canonical SMILES for 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid is Cc1cc(C)c(-c2ccc(Cl)nc2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid?
The InChIKey is BKQJASIGEFWEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN.C9H13BO2.C6H6ClN/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(15)16-8-12;1-6-4-7(2)9(10(11)12)8(3)5-6;1-5-2-3-6(7)8-4-5/h4-8H,1-3H3;4-5,11-12H,1-3H3;2-4H,1H3.
What are the key properties of 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid?
2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid has a molecular weight of 523.31 g/mol, XLogP of 6.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylpyridine;2-chloro-5-(2,4,6-trimethylphenyl)pyridine;(2,4,6-trimethylphenyl)boronic acid is sourced from PubChem (CID 157378902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).