1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one

C14H20BrNO2 — CID 70526453

IUPAC1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one
SMILESO=C1CCCC(CCCN2CCCCC2=O)=C1Br
InChIInChI=1S/C14H20BrNO2/c15-14-11(5-3-7-12(14)17)6-4-10-16-9-2-1-8-13(16)18/h1-10H2
InChIKeyGEYCZFUTMSWMFM-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.18
Rot. Bonds4

About 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one

1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one (PubChem CID 70526453) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one
PubChem CID70526453
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one
SMILESO=C1CCCC(CCCN2CCCCC2=O)=C1Br
InChIInChI=1S/C14H20BrNO2/c15-14-11(5-3-7-12(14)17)6-4-10-16-9-2-1-8-13(16)18/h1-10H2
InChIKeyGEYCZFUTMSWMFM-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one?
The IUPAC name of 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one (CID 70526453) is 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one?
The canonical SMILES for 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one is O=C1CCCC(CCCN2CCCCC2=O)=C1Br.
What is the InChIKey of 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one?
The InChIKey is GEYCZFUTMSWMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c15-14-11(5-3-7-12(14)17)6-4-10-16-9-2-1-8-13(16)18/h1-10H2.
What are the key properties of 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one?
1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one has a molecular weight of 314.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one is sourced from PubChem (CID 70526453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).