4-(1-oxidobenzotriazol-1-ium-2-yl)phenol

C12H9N3O2 — CID 14360836

IUPAC4-(1-oxidobenzotriazol-1-ium-2-yl)phenol
SMILES[O-][n+]1c2ccccc2nn1-c1ccc(O)cc1
InChIInChI=1S/C12H9N3O2/c16-10-7-5-9(6-8-10)14-13-11-3-1-2-4-12(11)15(14)17/h1-8,16H
InChIKeyPYVUQHZPVMADLK-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.36
Rot. Bonds1

About 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol

4-(1-oxidobenzotriazol-1-ium-2-yl)phenol (PubChem CID 14360836) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol.

Molecular Properties

Compound Name4-(1-oxidobenzotriazol-1-ium-2-yl)phenol
PubChem CID14360836
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name4-(1-oxidobenzotriazol-1-ium-2-yl)phenol
SMILES[O-][n+]1c2ccccc2nn1-c1ccc(O)cc1
InChIInChI=1S/C12H9N3O2/c16-10-7-5-9(6-8-10)14-13-11-3-1-2-4-12(11)15(14)17/h1-8,16H
InChIKeyPYVUQHZPVMADLK-UHFFFAOYSA-N
XLogP1.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The IUPAC name of 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol (CID 14360836) is 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol.
What is the SMILES notation for 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The canonical SMILES for 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol is [O-][n+]1c2ccccc2nn1-c1ccc(O)cc1.
What is the InChIKey of 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The InChIKey is PYVUQHZPVMADLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-10-7-5-9(6-8-10)14-13-11-3-1-2-4-12(11)15(14)17/h1-8,16H.
What are the key properties of 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
4-(1-oxidobenzotriazol-1-ium-2-yl)phenol has a molecular weight of 227.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxidobenzotriazol-1-ium-2-yl)phenol is sourced from PubChem (CID 14360836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).