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

C12H13ClN2O — CID 43114866

IUPAC5-chloro-2-piperidin-3-yl-1,3-benzoxazole
SMILESClc1ccc2oc(C3CCCNC3)nc2c1
InChIInChI=1S/C12H13ClN2O/c13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8/h3-4,6,8,14H,1-2,5,7H2
InChIKeyYKMCCRZABWAOGM-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.95
Rot. Bonds1

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

5-chloro-2-piperidin-3-yl-1,3-benzoxazole (PubChem CID 43114866) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-chloro-2-piperidin-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-piperidin-3-yl-1,3-benzoxazole
PubChem CID43114866
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name5-chloro-2-piperidin-3-yl-1,3-benzoxazole
SMILESClc1ccc2oc(C3CCCNC3)nc2c1
InChIInChI=1S/C12H13ClN2O/c13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8/h3-4,6,8,14H,1-2,5,7H2
InChIKeyYKMCCRZABWAOGM-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-2-piperidin-3-yl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-piperidin-3-yl-1,3-benzoxazole (CID 43114866) is 5-chloro-2-piperidin-3-yl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-piperidin-3-yl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-piperidin-3-yl-1,3-benzoxazole is Clc1ccc2oc(C3CCCNC3)nc2c1.
What is the InChIKey of 5-chloro-2-piperidin-3-yl-1,3-benzoxazole?
The InChIKey is YKMCCRZABWAOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8/h3-4,6,8,14H,1-2,5,7H2.
What are the key properties of 5-chloro-2-piperidin-3-yl-1,3-benzoxazole?
5-chloro-2-piperidin-3-yl-1,3-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-2-piperidin-3-yl-1,3-benzoxazole is sourced from PubChem (CID 43114866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).