2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole

C13H13ClN2O — CID 81434110

IUPAC2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole
SMILESClc1cccc2nc(C3CC4CCC3N4)oc12
InChIInChI=1S/C13H13ClN2O/c14-9-2-1-3-11-12(9)17-13(16-11)8-6-7-4-5-10(8)15-7/h1-3,7-8,10,15H,4-6H2
InChIKeyGSLSWKDOTCMTPD-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.09
Rot. Bonds1

About 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole

2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole (PubChem CID 81434110) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole
PubChem CID81434110
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole
SMILESClc1cccc2nc(C3CC4CCC3N4)oc12
InChIInChI=1S/C13H13ClN2O/c14-9-2-1-3-11-12(9)17-13(16-11)8-6-7-4-5-10(8)15-7/h1-3,7-8,10,15H,4-6H2
InChIKeyGSLSWKDOTCMTPD-UHFFFAOYSA-N
XLogP3.09
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole?
The IUPAC name of 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole (CID 81434110) is 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole?
The canonical SMILES for 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole is Clc1cccc2nc(C3CC4CCC3N4)oc12.
What is the InChIKey of 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole?
The InChIKey is GSLSWKDOTCMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-9-2-1-3-11-12(9)17-13(16-11)8-6-7-4-5-10(8)15-7/h1-3,7-8,10,15H,4-6H2.
What are the key properties of 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole?
2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole has a molecular weight of 248.71 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azabicyclo[2.2.1]heptan-2-yl)-7-chloro-1,3-benzoxazole is sourced from PubChem (CID 81434110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).