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

C7H4N2O3 — CID 596263

IUPAC3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde
SMILESO=Cc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C7H4N2O3/c10-4-5-1-2-6-7(3-5)9(11)12-8-6/h1-4H
InChIKeyAGMQJVNKQGJZFQ-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.27
Rot. Bonds1

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

3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde (PubChem CID 596263) has the molecular formula C7H4N2O3 and a molecular weight of 164.12 g/mol. Its IUPAC name is 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde.

Molecular Properties

Compound Name3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde
PubChem CID596263
Molecular FormulaC7H4N2O3
Molecular Weight164.12 g/mol
Exact Mass164.02
IUPAC Name3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde
SMILESO=Cc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C7H4N2O3/c10-4-5-1-2-6-7(3-5)9(11)12-8-6/h1-4H
InChIKeyAGMQJVNKQGJZFQ-UHFFFAOYSA-N
XLogP0.27
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde?
The IUPAC name of 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde (CID 596263) is 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde.
What is the SMILES notation for 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde?
The canonical SMILES for 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde is O=Cc1ccc2no[n+]([O-])c2c1.
What is the InChIKey of 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde?
The InChIKey is AGMQJVNKQGJZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3/c10-4-5-1-2-6-7(3-5)9(11)12-8-6/h1-4H.
What are the key properties of 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde?
3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde has a molecular weight of 164.12 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-2,1,3-benzoxadiazol-3-ium-5-carbaldehyde is sourced from PubChem (CID 596263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).