1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium

C13H10N2O3 — CID 71450214

IUPAC1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C13H10N2O3/c16-15-13-7-6-11(8-12(13)14-18-15)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyCOXJOBSSVDECCO-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.04
Rot. Bonds3

About 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium

1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium (PubChem CID 71450214) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium
PubChem CID71450214
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C13H10N2O3/c16-15-13-7-6-11(8-12(13)14-18-15)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyCOXJOBSSVDECCO-UHFFFAOYSA-N
XLogP2.04
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methoxybenzofurazan 3-oxide
CID 548515
5-Methoxybenzofurazan
CID 138228
5-[(4-Methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71452042
5-[(4-Fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71455577
5-[(4-Chlorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71461005
5-[(3-Nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71461007
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 44423912
5-(Naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71452043
5-[(4-Methoxyphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71453848
5-[(4-Bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71453849
1-Oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium
CID 71455578
5-Phenethoxybenzo[C][1,2,5]Oxadiazole 1-Oxide
CID 71457373

Frequently Asked Questions

What is the IUPAC name of 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium (CID 71450214) is 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium is [O-][n+]1onc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium?
The InChIKey is COXJOBSSVDECCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-15-13-7-6-11(8-12(13)14-18-15)17-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium?
1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium has a molecular weight of 242.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-5-phenylmethoxy-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 71450214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).