2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol

C13H12N3O2+ — CID 90004249

IUPAC2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol
SMILESCc1ccc(O)c([N+]2(O)N=c3ccccc3=N2)c1
InChIInChI=1S/C13H11N3O2/c1-9-6-7-13(17)12(8-9)16(18)14-10-4-2-3-5-11(10)15-16/h2-8,18H,1H3/p+1
InChIKeyMUSYJBIJJJONRH-UHFFFAOYSA-O
MW242.26 g/mol
LogP1.18
Rot. Bonds1

About 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol

2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol (PubChem CID 90004249) has the molecular formula C13H12N3O2+ and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol.

Molecular Properties

Compound Name2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol
PubChem CID90004249
Molecular FormulaC13H12N3O2+
Molecular Weight242.26 g/mol
Exact Mass242.09
IUPAC Name2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol
SMILESCc1ccc(O)c([N+]2(O)N=c3ccccc3=N2)c1
InChIInChI=1S/C13H11N3O2/c1-9-6-7-13(17)12(8-9)16(18)14-10-4-2-3-5-11(10)15-16/h2-8,18H,1H3/p+1
InChIKeyMUSYJBIJJJONRH-UHFFFAOYSA-O
XLogP1.18
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol?
The IUPAC name of 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol (CID 90004249) is 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol.
What is the SMILES notation for 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol?
The canonical SMILES for 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol is Cc1ccc(O)c([N+]2(O)N=c3ccccc3=N2)c1.
What is the InChIKey of 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol?
The InChIKey is MUSYJBIJJJONRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11N3O2/c1-9-6-7-13(17)12(8-9)16(18)14-10-4-2-3-5-11(10)15-16/h2-8,18H,1H3/p+1.
What are the key properties of 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol?
2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol has a molecular weight of 242.26 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybenzotriazol-2-ium-2-yl)-4-methylphenol is sourced from PubChem (CID 90004249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).