1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one

C13H11BrN2O — CID 167534942

IUPAC1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)c1ccc(Br)cn1
InChIInChI=1S/C13H11BrN2O/c14-11-4-5-12(16-9-11)13(17)6-3-10-2-1-7-15-8-10/h1-2,4-5,7-9H,3,6H2
InChIKeyPPEQJMWRKPNZBJ-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.05
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one

1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one (PubChem CID 167534942) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one
PubChem CID167534942
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)c1ccc(Br)cn1
InChIInChI=1S/C13H11BrN2O/c14-11-4-5-12(16-9-11)13(17)6-3-10-2-1-7-15-8-10/h1-2,4-5,7-9H,3,6H2
InChIKeyPPEQJMWRKPNZBJ-UHFFFAOYSA-N
XLogP3.05
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one;1-(5-methyl-2,3-dihydroindol-1-yl)propan-1-one;1-[5-(1-propanoyl-2,3-dihydroindol-5-yl)-2-pyridinyl]-3-pyridin-3-ylpropan-1-one
CID 167579352
(5-bromo-2-pyridinyl)-pyridin-3-ylmethanone
CID 86696896
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
pyrazine-2,5-dicarboxamide;bis(3-pyridin-3-ylpropanoic acid)
CID 122691217
1-(2-chlorophenyl)-3-pyridin-3-ylpropan-1-one
CID 105081413
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005
1-pyridin-3-ylhept-6-yn-3-one
CID 105100705
3-pyridin-3-yl-1-quinolin-3-ylpropan-1-one
CID 105080957

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one (CID 167534942) is 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one?
The InChIKey is PPEQJMWRKPNZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c14-11-4-5-12(16-9-11)13(17)6-3-10-2-1-7-15-8-10/h1-2,4-5,7-9H,3,6H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one?
1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one has a molecular weight of 291.15 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 167534942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).