1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone

C14H16Cl2N2O — CID 79968368

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)C1CN2CCN1CC2
InChIInChI=1S/C14H16Cl2N2O/c15-11-2-1-3-12(16)10(11)8-14(19)13-9-17-4-6-18(13)7-5-17/h1-3,13H,4-9H2
InChIKeySEDLJZIIECEVAL-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.10
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone (PubChem CID 79968368) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone
PubChem CID79968368
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)C1CN2CCN1CC2
InChIInChI=1S/C14H16Cl2N2O/c15-11-2-1-3-12(16)10(11)8-14(19)13-9-17-4-6-18(13)7-5-17/h1-3,13H,4-9H2
InChIKeySEDLJZIIECEVAL-UHFFFAOYSA-N
XLogP2.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone (CID 79968368) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone is O=C(Cc1c(Cl)cccc1Cl)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone?
The InChIKey is SEDLJZIIECEVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c15-11-2-1-3-12(16)10(11)8-14(19)13-9-17-4-6-18(13)7-5-17/h1-3,13H,4-9H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 299.20 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 79968368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).