2-isoquinolin-5-yl-1,3-benzoxazole

C16H10N2O — CID 50970924

IUPAC2-isoquinolin-5-yl-1,3-benzoxazole
SMILESc1cc(-c2nc3ccccc3o2)c2ccncc2c1
InChIInChI=1S/C16H10N2O/c1-2-7-15-14(6-1)18-16(19-15)13-5-3-4-11-10-17-9-8-12(11)13/h1-10H
InChIKeyYJHYJVGUNUAPMY-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.04
Rot. Bonds1

About 2-isoquinolin-5-yl-1,3-benzoxazole

2-isoquinolin-5-yl-1,3-benzoxazole (PubChem CID 50970924) has the molecular formula C16H10N2O and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-isoquinolin-5-yl-1,3-benzoxazole
PubChem CID50970924
Molecular FormulaC16H10N2O
Molecular Weight246.27 g/mol
Exact Mass246.08
IUPAC Name2-isoquinolin-5-yl-1,3-benzoxazole
SMILESc1cc(-c2nc3ccccc3o2)c2ccncc2c1
InChIInChI=1S/C16H10N2O/c1-2-7-15-14(6-1)18-16(19-15)13-5-3-4-11-10-17-9-8-12(11)13/h1-10H
InChIKeyYJHYJVGUNUAPMY-UHFFFAOYSA-N
XLogP4.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-yl-1,3-benzoxazole?
The IUPAC name of 2-isoquinolin-5-yl-1,3-benzoxazole (CID 50970924) is 2-isoquinolin-5-yl-1,3-benzoxazole.
What is the SMILES notation for 2-isoquinolin-5-yl-1,3-benzoxazole?
The canonical SMILES for 2-isoquinolin-5-yl-1,3-benzoxazole is c1cc(-c2nc3ccccc3o2)c2ccncc2c1.
What is the InChIKey of 2-isoquinolin-5-yl-1,3-benzoxazole?
The InChIKey is YJHYJVGUNUAPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O/c1-2-7-15-14(6-1)18-16(19-15)13-5-3-4-11-10-17-9-8-12(11)13/h1-10H.
What are the key properties of 2-isoquinolin-5-yl-1,3-benzoxazole?
2-isoquinolin-5-yl-1,3-benzoxazole has a molecular weight of 246.27 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-yl-1,3-benzoxazole is sourced from PubChem (CID 50970924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).