2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone

C13H23BrNO+ — CID 163177835

IUPAC2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone
SMILESO=C(C[NH+]1CCCCC1Br)C1CCCCC1
InChIInChI=1S/C13H22BrNO/c14-13-8-4-5-9-15(13)10-12(16)11-6-2-1-3-7-11/h11,13H,1-10H2/p+1
InChIKeyBDMQDPSBXSWCHW-UHFFFAOYSA-O
MW289.24 g/mol
LogP1.93
Rot. Bonds3

About 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone

2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone (PubChem CID 163177835) has the molecular formula C13H23BrNO+ and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone
PubChem CID163177835
Molecular FormulaC13H23BrNO+
Molecular Weight289.24 g/mol
Exact Mass288.10
IUPAC Name2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone
SMILESO=C(C[NH+]1CCCCC1Br)C1CCCCC1
InChIInChI=1S/C13H22BrNO/c14-13-8-4-5-9-15(13)10-12(16)11-6-2-1-3-7-11/h11,13H,1-10H2/p+1
InChIKeyBDMQDPSBXSWCHW-UHFFFAOYSA-O
XLogP1.93
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-ium-1-yl]ethanone
CID 163129070
1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone
CID 163125371
2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone
CID 163179404
1-cyclohexyl-2-(1-ethyl-6-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
CID 163141124
1-cyclohexyl-2-ethylpolanylethanone
CID 145029687
N-hydroxy-4-(2-piperidin-1-ium-1-ylacetyl)cyclohexan-1-amine oxide
CID 163118753
4-bromo-1-cyclohexylbutan-1-one;ethene
CID 20509826
1-cycloheptylbutan-1-one
CID 54353743
1-(4-cyclohexylcyclohexyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 163145709
3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163136862
2-(1-aminocyclobutyl)-1-cycloheptylethanone
CID 116591382
4-cyclohexyl-N,N-dimethyl-4-oxobutanamide
CID 138966505

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone?
The IUPAC name of 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone (CID 163177835) is 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone.
What is the SMILES notation for 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone?
The canonical SMILES for 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone is O=C(C[NH+]1CCCCC1Br)C1CCCCC1.
What is the InChIKey of 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone?
The InChIKey is BDMQDPSBXSWCHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22BrNO/c14-13-8-4-5-9-15(13)10-12(16)11-6-2-1-3-7-11/h11,13H,1-10H2/p+1.
What are the key properties of 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone?
2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone has a molecular weight of 289.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone is sourced from PubChem (CID 163177835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).