1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone

C13H17BrN2O — CID 66509837

IUPAC1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cc2cncc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O/c1-10(17)16-4-2-3-11(9-16)5-12-6-13(14)8-15-7-12/h6-8,11H,2-5,9H2,1H3
InChIKeyHUGBMTGOEQPRBI-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.65
Rot. Bonds2

About 1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone

1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone (PubChem CID 66509837) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone
PubChem CID66509837
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Cc2cncc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O/c1-10(17)16-4-2-3-11(9-16)5-12-6-13(14)8-15-7-12/h6-8,11H,2-5,9H2,1H3
InChIKeyHUGBMTGOEQPRBI-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-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone (CID 66509837) is 1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(Cc2cncc(Br)c2)C1.
What is the InChIKey of 1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is HUGBMTGOEQPRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10(17)16-4-2-3-11(9-16)5-12-6-13(14)8-15-7-12/h6-8,11H,2-5,9H2,1H3.
What are the key properties of 1-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
1-[3-[(5-bromo-3-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-[3-[(5-bromo-3-pyridinyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66509837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).