1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone

C8H6N2O3 — CID 2778655

IUPAC1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C8H6N2O3/c1-5(11)6-2-3-8-7(4-6)9-13-10(8)12/h2-4H,1H3
InChIKeyHHYPFBWYOYSVIQ-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.66
Rot. Bonds1

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

1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone (PubChem CID 2778655) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone
PubChem CID2778655
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C8H6N2O3/c1-5(11)6-2-3-8-7(4-6)9-13-10(8)12/h2-4H,1H3
InChIKeyHHYPFBWYOYSVIQ-UHFFFAOYSA-N
XLogP0.66
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.66
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-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone?
The IUPAC name of 1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone (CID 2778655) is 1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone.
What is the SMILES notation for 1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone?
The canonical SMILES for 1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone is CC(=O)c1ccc2c(c1)no[n+]2[O-].
What is the InChIKey of 1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone?
The InChIKey is HHYPFBWYOYSVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-5(11)6-2-3-8-7(4-6)9-13-10(8)12/h2-4H,1H3.
What are the key properties of 1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone?
1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone has a molecular weight of 178.15 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethanone is sourced from PubChem (CID 2778655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).