3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride

C14H16Cl2N2O2 — CID 19038061

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride
SMILESCl.Clc1ccc2c(OC3CN4CCC3CC4)noc2c1
InChIInChI=1S/C14H15ClN2O2.ClH/c15-10-1-2-11-12(7-10)19-16-14(11)18-13-8-17-5-3-9(13)4-6-17;/h1-2,7,9,13H,3-6,8H2;1H
InChIKeyHMMOQTSBZVEAKU-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.38
Rot. Bonds2

About 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride

3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride (PubChem CID 19038061) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride
PubChem CID19038061
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride
SMILESCl.Clc1ccc2c(OC3CN4CCC3CC4)noc2c1
InChIInChI=1S/C14H15ClN2O2.ClH/c15-10-1-2-11-12(7-10)19-16-14(11)18-13-8-17-5-3-9(13)4-6-17;/h1-2,7,9,13H,3-6,8H2;1H
InChIKeyHMMOQTSBZVEAKU-UHFFFAOYSA-N
XLogP3.38
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride (CID 19038061) is 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride is Cl.Clc1ccc2c(OC3CN4CCC3CC4)noc2c1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride?
The InChIKey is HMMOQTSBZVEAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2.ClH/c15-10-1-2-11-12(7-10)19-16-14(11)18-13-8-17-5-3-9(13)4-6-17;/h1-2,7,9,13H,3-6,8H2;1H.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride?
3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride has a molecular weight of 315.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-chloro-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 19038061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).