3-naphthalen-1-yl-1,3-oxazol-3-ium

C13H10NO+ — CID 67711451

IUPAC3-naphthalen-1-yl-1,3-oxazol-3-ium
SMILESc1ccc2c(-[n+]3ccoc3)cccc2c1
InChIInChI=1S/C13H10NO/c1-2-6-12-11(4-1)5-3-7-13(12)14-8-9-15-10-14/h1-10H/q+1
InChIKeyBMNUUVUBOJYTHB-UHFFFAOYSA-N
MW196.23 g/mol
LogP2.71
Rot. Bonds1

About 3-naphthalen-1-yl-1,3-oxazol-3-ium

3-naphthalen-1-yl-1,3-oxazol-3-ium (PubChem CID 67711451) has the molecular formula C13H10NO+ and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-naphthalen-1-yl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3-naphthalen-1-yl-1,3-oxazol-3-ium
PubChem CID67711451
Molecular FormulaC13H10NO+
Molecular Weight196.23 g/mol
Exact Mass196.08
IUPAC Name3-naphthalen-1-yl-1,3-oxazol-3-ium
SMILESc1ccc2c(-[n+]3ccoc3)cccc2c1
InChIInChI=1S/C13H10NO/c1-2-6-12-11(4-1)5-3-7-13(12)14-8-9-15-10-14/h1-10H/q+1
InChIKeyBMNUUVUBOJYTHB-UHFFFAOYSA-N
XLogP2.71
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-1,3-oxazol-3-ium?
The IUPAC name of 3-naphthalen-1-yl-1,3-oxazol-3-ium (CID 67711451) is 3-naphthalen-1-yl-1,3-oxazol-3-ium.
What is the SMILES notation for 3-naphthalen-1-yl-1,3-oxazol-3-ium?
The canonical SMILES for 3-naphthalen-1-yl-1,3-oxazol-3-ium is c1ccc2c(-[n+]3ccoc3)cccc2c1.
What is the InChIKey of 3-naphthalen-1-yl-1,3-oxazol-3-ium?
The InChIKey is BMNUUVUBOJYTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10NO/c1-2-6-12-11(4-1)5-3-7-13(12)14-8-9-15-10-14/h1-10H/q+1.
What are the key properties of 3-naphthalen-1-yl-1,3-oxazol-3-ium?
3-naphthalen-1-yl-1,3-oxazol-3-ium has a molecular weight of 196.23 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-1,3-oxazol-3-ium is sourced from PubChem (CID 67711451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).