5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole

C13H12N2O — CID 174556006

IUPAC5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole
SMILESCN1C=C(c2nccc3ccccc23)OC1
InChIInChI=1S/C13H12N2O/c1-15-8-12(16-9-15)13-11-5-3-2-4-10(11)6-7-14-13/h2-8H,9H2,1H3
InChIKeyBTBJTNULRKCHRE-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.45
Rot. Bonds1

About 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole

5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole (PubChem CID 174556006) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole.

Molecular Properties

Compound Name5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole
PubChem CID174556006
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole
SMILESCN1C=C(c2nccc3ccccc23)OC1
InChIInChI=1S/C13H12N2O/c1-15-8-12(16-9-15)13-11-5-3-2-4-10(11)6-7-14-13/h2-8H,9H2,1H3
InChIKeyBTBJTNULRKCHRE-UHFFFAOYSA-N
XLogP2.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole?
The IUPAC name of 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole (CID 174556006) is 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole.
What is the SMILES notation for 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole?
The canonical SMILES for 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole is CN1C=C(c2nccc3ccccc23)OC1.
What is the InChIKey of 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole?
The InChIKey is BTBJTNULRKCHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-15-8-12(16-9-15)13-11-5-3-2-4-10(11)6-7-14-13/h2-8H,9H2,1H3.
What are the key properties of 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole?
5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole has a molecular weight of 212.25 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-1-yl-3-methyl-2H-1,3-oxazole is sourced from PubChem (CID 174556006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).