3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one

C14H20BrNO2 — CID 13070740

IUPAC3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one
SMILESCCCN1CCCC(C2=C(Br)C(=O)CCC2)C1=O
InChIInChI=1S/C14H20BrNO2/c1-2-8-16-9-4-6-11(14(16)18)10-5-3-7-12(17)13(10)15/h11H,2-9H2,1H3
InChIKeyGEZBMUZCWGPLMI-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.04
Rot. Bonds3

About 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one

3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one (PubChem CID 13070740) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one.

Molecular Properties

Compound Name3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one
PubChem CID13070740
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one
SMILESCCCN1CCCC(C2=C(Br)C(=O)CCC2)C1=O
InChIInChI=1S/C14H20BrNO2/c1-2-8-16-9-4-6-11(14(16)18)10-5-3-7-12(17)13(10)15/h11H,2-9H2,1H3
InChIKeyGEZBMUZCWGPLMI-UHFFFAOYSA-N
XLogP3.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.04
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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Related Compounds

2-[4-(4-Fluoropiperidin-1-yl)-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159920
1-Methyl-3-(3-oxocyclohexen-1-yl)-2-piperidone
CID 12665515
3-(2-Bromo-3-oxocyclohex-1-enyl)-hexahydro-1-methylazepin-2-one
CID 13188836
3-(2-Bromo-3-oxocyclohex-1-enyl)-3-ethylhexahydro-1-methylazepin-2-one
CID 13188837
2,3,5-Trimethyl-6-(2-methyl-4-oxo-4-piperidin-1-ylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 67159776
1-[3-(2-Bromo-3-oxocyclohexen-1-yl)propyl]piperidin-2-one
CID 70526453
3-(3-Oxocyclohexen-1-yl)-1-propylpiperidin-2-one
CID 14493362
3-(2-Methyl-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one
CID 14493368
3-(4-Methyl-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one
CID 14493369

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one?
The IUPAC name of 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one (CID 13070740) is 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one.
What is the SMILES notation for 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one?
The canonical SMILES for 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one is CCCN1CCCC(C2=C(Br)C(=O)CCC2)C1=O.
What is the InChIKey of 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one?
The InChIKey is GEZBMUZCWGPLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-2-8-16-9-4-6-11(14(16)18)10-5-3-7-12(17)13(10)15/h11H,2-9H2,1H3.
What are the key properties of 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one?
3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one has a molecular weight of 314.22 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-oxocyclohexen-1-yl)-1-propylpiperidin-2-one is sourced from PubChem (CID 13070740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).