3-(3-methylphenyl)oxatriazol-3-ium-5-olate

C8H7N3O2 — CID 684281

IUPAC3-(3-methylphenyl)oxatriazol-3-ium-5-olate
SMILESCc1cccc(-[n+]2noc([O-])n2)c1
InChIInChI=1S/C8H7N3O2/c1-6-3-2-4-7(5-6)11-9-8(12)13-10-11/h2-5H,1H3
InChIKeyONLGNLOEGCPOHG-UHFFFAOYSA-N
MW177.16 g/mol
LogP-0.27
Rot. Bonds1

About 3-(3-methylphenyl)oxatriazol-3-ium-5-olate

3-(3-methylphenyl)oxatriazol-3-ium-5-olate (PubChem CID 684281) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-(3-methylphenyl)oxatriazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(3-methylphenyl)oxatriazol-3-ium-5-olate
PubChem CID684281
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name3-(3-methylphenyl)oxatriazol-3-ium-5-olate
SMILESCc1cccc(-[n+]2noc([O-])n2)c1
InChIInChI=1S/C8H7N3O2/c1-6-3-2-4-7(5-6)11-9-8(12)13-10-11/h2-5H,1H3
InChIKeyONLGNLOEGCPOHG-UHFFFAOYSA-N
XLogP-0.27
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)oxatriazol-3-ium-5-olate?
The IUPAC name of 3-(3-methylphenyl)oxatriazol-3-ium-5-olate (CID 684281) is 3-(3-methylphenyl)oxatriazol-3-ium-5-olate.
What is the SMILES notation for 3-(3-methylphenyl)oxatriazol-3-ium-5-olate?
The canonical SMILES for 3-(3-methylphenyl)oxatriazol-3-ium-5-olate is Cc1cccc(-[n+]2noc([O-])n2)c1.
What is the InChIKey of 3-(3-methylphenyl)oxatriazol-3-ium-5-olate?
The InChIKey is ONLGNLOEGCPOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-6-3-2-4-7(5-6)11-9-8(12)13-10-11/h2-5H,1H3.
What are the key properties of 3-(3-methylphenyl)oxatriazol-3-ium-5-olate?
3-(3-methylphenyl)oxatriazol-3-ium-5-olate has a molecular weight of 177.16 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-(3-methylphenyl)oxatriazol-3-ium-5-olate is sourced from PubChem (CID 684281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).