2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid

C36H32BBr3Cl4IN5O2 — CID 159213447

IUPAC2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid
SMILESCCc1cccc(-c2c(Cl)ccnc2Br)c1.CCc1cccc(B(O)O)c1.Clc1ccnc(Br)c1.Clc1ccnc(Br)c1I.Nc1cc(Cl)ccn1
InChIInChI=1S/C13H11BrClN.C8H11BO2.C5H2BrClIN.C5H3BrClN.C5H5ClN2/c1-2-9-4-3-5-10(8-9)12-11(15)6-7-16-13(12)14;1-2-7-4-3-5-8(6-7)9(10)11;6-5-4(8)3(7)1-2-9-5;6-5-3-4(7)1-2-8-5;6-4-1-2-8-5(7)3-4/h3-8H,2H2,1H3;3-6,10-11H,2H2,1H3;1-2H;1-3H;1-3H,(H2,7,8)
InChIKeyKQTYBCZBJFICRP-UHFFFAOYSA-N
MW1085.92 g/mol
LogP11.57
Rot. Bonds4

About 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid

2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid (PubChem CID 159213447) has the molecular formula C36H32BBr3Cl4IN5O2 and a molecular weight of 1085.92 g/mol. Its IUPAC name is 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid.

Molecular Properties

Compound Name2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid
PubChem CID159213447
Molecular FormulaC36H32BBr3Cl4IN5O2
Molecular Weight1085.92 g/mol
Exact Mass1080.80
IUPAC Name2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid
SMILESCCc1cccc(-c2c(Cl)ccnc2Br)c1.CCc1cccc(B(O)O)c1.Clc1ccnc(Br)c1.Clc1ccnc(Br)c1I.Nc1cc(Cl)ccn1
InChIInChI=1S/C13H11BrClN.C8H11BO2.C5H2BrClIN.C5H3BrClN.C5H5ClN2/c1-2-9-4-3-5-10(8-9)12-11(15)6-7-16-13(12)14;1-2-7-4-3-5-8(6-7)9(10)11;6-5-4(8)3(7)1-2-9-5;6-5-3-4(7)1-2-8-5;6-4-1-2-8-5(7)3-4/h3-8H,2H2,1H3;3-6,10-11H,2H2,1H3;1-2H;1-3H;1-3H,(H2,7,8)
InChIKeyKQTYBCZBJFICRP-UHFFFAOYSA-N
XLogP11.57
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.92
LogP ≤ 511.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid with MolForge

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Related Compounds

4-Chloro-5-(3-chloro-4-pyridinyl)pyridin-2-amine;4-chloro-5-iodopyridin-2-amine;(3-chloro-4-pyridinyl)boronic acid
CID 157160844
2-Bromo-3-methylpyridine;1-hydroxy-3-methyl-2-(3-methylphenyl)pyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
CID 157806613
Cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine
CID 158266060
5-Bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine
CID 159694439
3-Bromo-2-chloropyridine;1-(3-bromo-2-pyridinyl)piperazine;ethane;phenylboronic acid;1-(3-phenyl-2-pyridinyl)piperazine;piperazine
CID 160655435
2-Bromo-3-methylpyridine;3-methyl-2-(3-methylphenyl)-1-oxidopyridin-1-ium;5-methyl-6-(3-methylphenyl)pyridin-2-amine;3-methyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
CID 161043627
5-Bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)pyridin-2-amine;methane
CID 162147064

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid?
The IUPAC name of 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid (CID 159213447) is 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid.
What is the SMILES notation for 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid?
The canonical SMILES for 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid is CCc1cccc(-c2c(Cl)ccnc2Br)c1.CCc1cccc(B(O)O)c1.Clc1ccnc(Br)c1.Clc1ccnc(Br)c1I.Nc1cc(Cl)ccn1.
What is the InChIKey of 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid?
The InChIKey is KQTYBCZBJFICRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN.C8H11BO2.C5H2BrClIN.C5H3BrClN.C5H5ClN2/c1-2-9-4-3-5-10(8-9)12-11(15)6-7-16-13(12)14;1-2-7-4-3-5-8(6-7)9(10)11;6-5-4(8)3(7)1-2-9-5;6-5-3-4(7)1-2-8-5;6-4-1-2-8-5(7)3-4/h3-8H,2H2,1H3;3-6,10-11H,2H2,1H3;1-2H;1-3H;1-3H,(H2,7,8).
What are the key properties of 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid?
2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid has a molecular weight of 1085.92 g/mol, XLogP of 11.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-3-(3-ethylphenyl)pyridine;2-bromo-4-chloro-3-iodopyridine;2-bromo-4-chloropyridine;4-chloropyridin-2-amine;(3-ethylphenyl)boronic acid is sourced from PubChem (CID 159213447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).