2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone

C12H8BrClN2O — CID 104799261

IUPAC2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)c1ccnc(Cl)c1
InChIInChI=1S/C12H8BrClN2O/c13-9-1-2-10(16-7-9)6-11(17)8-3-4-15-12(14)5-8/h1-5,7H,6H2
InChIKeyKSCNJNJFNOLAEY-UHFFFAOYSA-N
MW311.57 g/mol
LogP3.32
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone

2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone (PubChem CID 104799261) has the molecular formula C12H8BrClN2O and a molecular weight of 311.57 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone
PubChem CID104799261
Molecular FormulaC12H8BrClN2O
Molecular Weight311.57 g/mol
Exact Mass309.95
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)c1ccnc(Cl)c1
InChIInChI=1S/C12H8BrClN2O/c13-9-1-2-10(16-7-9)6-11(17)8-3-4-15-12(14)5-8/h1-5,7H,6H2
InChIKeyKSCNJNJFNOLAEY-UHFFFAOYSA-N
XLogP3.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.57
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone
CID 116552353
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
2-(5-bromo-2-pyridinyl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 104799331
2-(5-bromo-2-pyridinyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 104798902
2-(5-bromo-2-pyridinyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 115800924
2-(5-bromo-2-pyridinyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106847844
1-(4-bromophenyl)-2-(5-methyl-2-pyridinyl)ethanone
CID 66447293
2-(5-bromo-2-pyridinyl)-1-(3-chloro-2-fluorophenyl)ethanone
CID 104798934
1-(2-chloro-4-pyridinyl)-2-(methylamino)ethanone
CID 82655374
1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
CID 86621740
2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone
CID 105128778
2-(5-bromo-2-pyridinyl)-1-(2,5-difluorophenyl)ethanone
CID 104798897

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone (CID 104799261) is 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone is O=C(Cc1ccc(Br)cn1)c1ccnc(Cl)c1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone?
The InChIKey is KSCNJNJFNOLAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O/c13-9-1-2-10(16-7-9)6-11(17)8-3-4-15-12(14)5-8/h1-5,7H,6H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone?
2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone has a molecular weight of 311.57 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 104799261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).