1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone

C13H17BrN2O — CID 175662559

IUPAC1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C13H17BrN2O/c1-10(17)16-6-4-11(5-7-16)8-13-3-2-12(14)9-15-13/h2-3,9,11H,4-8H2,1H3
InChIKeyFBTVTCAXDZJYMP-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.65
Rot. Bonds2

About 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone

1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone (PubChem CID 175662559) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone
PubChem CID175662559
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C13H17BrN2O/c1-10(17)16-6-4-11(5-7-16)8-13-3-2-12(14)9-15-13/h2-3,9,11H,4-8H2,1H3
InChIKeyFBTVTCAXDZJYMP-UHFFFAOYSA-N
XLogP2.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone (CID 175662559) is 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is FBTVTCAXDZJYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10(17)16-6-4-11(5-7-16)8-13-3-2-12(14)9-15-13/h2-3,9,11H,4-8H2,1H3.
What are the key properties of 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone?
1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 297.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 175662559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).