1,2,3-benzoxadiazol-3-ium

C6H5N2O+ — CID 22055061

IUPAC1,2,3-benzoxadiazol-3-ium
SMILESc1ccc2on[nH+]c2c1
InChIInChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-8-9-6/h1-4H/p+1
InChIKeySLLFVLKNXABYGI-UHFFFAOYSA-O
MW121.12 g/mol
LogP0.64
Rot. Bonds

About 1,2,3-benzoxadiazol-3-ium

1,2,3-benzoxadiazol-3-ium (PubChem CID 22055061) has the molecular formula C6H5N2O+ and a molecular weight of 121.12 g/mol. Its IUPAC name is 1,2,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name1,2,3-benzoxadiazol-3-ium
PubChem CID22055061
Molecular FormulaC6H5N2O+
Molecular Weight121.12 g/mol
Exact Mass121.04
IUPAC Name1,2,3-benzoxadiazol-3-ium
SMILESc1ccc2on[nH+]c2c1
InChIInChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-8-9-6/h1-4H/p+1
InChIKeySLLFVLKNXABYGI-UHFFFAOYSA-O
XLogP0.64
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzoxadiazol-3-ium?
The IUPAC name of 1,2,3-benzoxadiazol-3-ium (CID 22055061) is 1,2,3-benzoxadiazol-3-ium.
What is the SMILES notation for 1,2,3-benzoxadiazol-3-ium?
The canonical SMILES for 1,2,3-benzoxadiazol-3-ium is c1ccc2on[nH+]c2c1.
What is the InChIKey of 1,2,3-benzoxadiazol-3-ium?
The InChIKey is SLLFVLKNXABYGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-8-9-6/h1-4H/p+1.
What are the key properties of 1,2,3-benzoxadiazol-3-ium?
1,2,3-benzoxadiazol-3-ium has a molecular weight of 121.12 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzoxadiazol-3-ium is sourced from PubChem (CID 22055061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).