6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole

C13H15ClN2O — CID 58200841

IUPAC6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole
SMILESClc1ccc2nc(CCC3CCNC3)oc2c1
InChIInChI=1S/C13H15ClN2O/c14-10-2-3-11-12(7-10)17-13(16-11)4-1-9-5-6-15-8-9/h2-3,7,9,15H,1,4-6,8H2
InChIKeyZFZCQCPWTBXQQD-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.02
Rot. Bonds3

About 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole

6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole (PubChem CID 58200841) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole
PubChem CID58200841
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole
SMILESClc1ccc2nc(CCC3CCNC3)oc2c1
InChIInChI=1S/C13H15ClN2O/c14-10-2-3-11-12(7-10)17-13(16-11)4-1-9-5-6-15-8-9/h2-3,7,9,15H,1,4-6,8H2
InChIKeyZFZCQCPWTBXQQD-UHFFFAOYSA-N
XLogP3.02
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole (CID 58200841) is 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole is Clc1ccc2nc(CCC3CCNC3)oc2c1.
What is the InChIKey of 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole?
The InChIKey is ZFZCQCPWTBXQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-10-2-3-11-12(7-10)17-13(16-11)4-1-9-5-6-15-8-9/h2-3,7,9,15H,1,4-6,8H2.
What are the key properties of 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole?
6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole has a molecular weight of 250.73 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole is sourced from PubChem (CID 58200841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).