5-chloro-3-piperidin-4-yl-1,2-benzoxazole

C12H13ClN2O — CID 21471782

IUPAC5-chloro-3-piperidin-4-yl-1,2-benzoxazole
SMILESClc1ccc2onc(C3CCNCC3)c2c1
InChIInChI=1S/C12H13ClN2O/c13-9-1-2-11-10(7-9)12(15-16-11)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
InChIKeyXOYBYLIXOQBHOC-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.95
Rot. Bonds1

About 5-chloro-3-piperidin-4-yl-1,2-benzoxazole

5-chloro-3-piperidin-4-yl-1,2-benzoxazole (PubChem CID 21471782) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-chloro-3-piperidin-4-yl-1,2-benzoxazole.

Molecular Properties

Compound Name5-chloro-3-piperidin-4-yl-1,2-benzoxazole
PubChem CID21471782
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name5-chloro-3-piperidin-4-yl-1,2-benzoxazole
SMILESClc1ccc2onc(C3CCNCC3)c2c1
InChIInChI=1S/C12H13ClN2O/c13-9-1-2-11-10(7-9)12(15-16-11)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
InChIKeyXOYBYLIXOQBHOC-UHFFFAOYSA-N
XLogP2.95
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-piperidin-4-yl-1,2-benzoxazole?
The IUPAC name of 5-chloro-3-piperidin-4-yl-1,2-benzoxazole (CID 21471782) is 5-chloro-3-piperidin-4-yl-1,2-benzoxazole.
What is the SMILES notation for 5-chloro-3-piperidin-4-yl-1,2-benzoxazole?
The canonical SMILES for 5-chloro-3-piperidin-4-yl-1,2-benzoxazole is Clc1ccc2onc(C3CCNCC3)c2c1.
What is the InChIKey of 5-chloro-3-piperidin-4-yl-1,2-benzoxazole?
The InChIKey is XOYBYLIXOQBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-9-1-2-11-10(7-9)12(15-16-11)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2.
What are the key properties of 5-chloro-3-piperidin-4-yl-1,2-benzoxazole?
5-chloro-3-piperidin-4-yl-1,2-benzoxazole has a molecular weight of 236.70 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-piperidin-4-yl-1,2-benzoxazole is sourced from PubChem (CID 21471782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).