1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride

C8H15ClN2O — CID 66787521

IUPAC1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride
SMILESCC(=O)N1CC2CCC1CN2.Cl
InChIInChI=1S/C8H14N2O.ClH/c1-6(11)10-5-7-2-3-8(10)4-9-7;/h7-9H,2-5H2,1H3;1H
InChIKeyBXIASENCXJENKB-UHFFFAOYSA-N
MW190.67 g/mol
LogP0.39
Rot. Bonds

About 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride

1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride (PubChem CID 66787521) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride
PubChem CID66787521
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride
SMILESCC(=O)N1CC2CCC1CN2.Cl
InChIInChI=1S/C8H14N2O.ClH/c1-6(11)10-5-7-2-3-8(10)4-9-7;/h7-9H,2-5H2,1H3;1H
InChIKeyBXIASENCXJENKB-UHFFFAOYSA-N
XLogP0.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride?
The IUPAC name of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride (CID 66787521) is 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride is CC(=O)N1CC2CCC1CN2.Cl.
What is the InChIKey of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride?
The InChIKey is BXIASENCXJENKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.ClH/c1-6(11)10-5-7-2-3-8(10)4-9-7;/h7-9H,2-5H2,1H3;1H.
What are the key properties of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride?
1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride has a molecular weight of 190.67 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 66787521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).