1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one

C13H22BrNO — CID 65002190

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1(CBr)CCCCC1
InChIInChI=1S/C13H22BrNO/c14-10-13(7-3-1-4-8-13)11-15-9-5-2-6-12(15)16/h1-11H2
InChIKeyCAWMWXHQXHGOAL-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.34
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one

1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one (PubChem CID 65002190) has the molecular formula C13H22BrNO and a molecular weight of 288.23 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one
PubChem CID65002190
Molecular FormulaC13H22BrNO
Molecular Weight288.23 g/mol
Exact Mass287.09
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1(CBr)CCCCC1
InChIInChI=1S/C13H22BrNO/c14-10-13(7-3-1-4-8-13)11-15-9-5-2-6-12(15)16/h1-11H2
InChIKeyCAWMWXHQXHGOAL-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one (CID 65002190) is 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one is O=C1CCCCN1CC1(CBr)CCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one?
The InChIKey is CAWMWXHQXHGOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO/c14-10-13(7-3-1-4-8-13)11-15-9-5-2-6-12(15)16/h1-11H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one?
1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one has a molecular weight of 288.23 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]piperidin-2-one is sourced from PubChem (CID 65002190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).