1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium

C14H12N2O3 — CID 71457373

IUPAC1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCCc3ccccc3)ccc21
InChIInChI=1S/C14H12N2O3/c17-16-14-7-6-12(10-13(14)15-19-16)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyCFCUEZQZKCWPFJ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.08
Rot. Bonds4

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

1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium (PubChem CID 71457373) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium
PubChem CID71457373
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCCc3ccccc3)ccc21
InChIInChI=1S/C14H12N2O3/c17-16-14-7-6-12(10-13(14)15-19-16)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyCFCUEZQZKCWPFJ-UHFFFAOYSA-N
XLogP2.08
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.08
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 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium (CID 71457373) is 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium is [O-][n+]1onc2cc(OCCc3ccccc3)ccc21.
What is the InChIKey of 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium?
The InChIKey is CFCUEZQZKCWPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-16-14-7-6-12(10-13(14)15-19-16)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium?
1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium has a molecular weight of 256.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-5-(2-phenylethoxy)-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 71457373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).