5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium

C17H12N2O3 — CID 71452043

IUPAC5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccc4ccccc4c3)ccc21
InChIInChI=1S/C17H12N2O3/c20-19-17-8-7-15(10-16(17)18-22-19)21-11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2
InChIKeyGTDYVWOJILCWNN-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.19
Rot. Bonds3

About 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium

5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium (PubChem CID 71452043) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium
PubChem CID71452043
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccc4ccccc4c3)ccc21
InChIInChI=1S/C17H12N2O3/c20-19-17-8-7-15(10-16(17)18-22-19)21-11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2
InChIKeyGTDYVWOJILCWNN-UHFFFAOYSA-N
XLogP3.19
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium (CID 71452043) is 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium is [O-][n+]1onc2cc(OCc3ccc4ccccc4c3)ccc21.
What is the InChIKey of 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium?
The InChIKey is GTDYVWOJILCWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c20-19-17-8-7-15(10-16(17)18-22-19)21-11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2.
What are the key properties of 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium?
5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium has a molecular weight of 292.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 71452043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).