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

C13H11N3O2 — CID 13214646

IUPAC4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol
SMILESCc1ccc(O)c(-n2nc3ccccc3[n+]2[O-])c1
InChIInChI=1S/C13H11N3O2/c1-9-6-7-13(17)12(8-9)15-14-10-4-2-3-5-11(10)16(15)18/h2-8,17H,1H3
InChIKeyYGAXMRPKYHKRBK-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.67
Rot. Bonds1

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

4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol (PubChem CID 13214646) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol.

Molecular Properties

Compound Name4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol
PubChem CID13214646
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol
SMILESCc1ccc(O)c(-n2nc3ccccc3[n+]2[O-])c1
InChIInChI=1S/C13H11N3O2/c1-9-6-7-13(17)12(8-9)15-14-10-4-2-3-5-11(10)16(15)18/h2-8,17H,1H3
InChIKeyYGAXMRPKYHKRBK-UHFFFAOYSA-N
XLogP1.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.67
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-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The IUPAC name of 4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol (CID 13214646) is 4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol.
What is the SMILES notation for 4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The canonical SMILES for 4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol is Cc1ccc(O)c(-n2nc3ccccc3[n+]2[O-])c1.
What is the InChIKey of 4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The InChIKey is YGAXMRPKYHKRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-9-6-7-13(17)12(8-9)15-14-10-4-2-3-5-11(10)16(15)18/h2-8,17H,1H3.
What are the key properties of 4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol has a molecular weight of 241.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-oxidobenzotriazol-1-ium-2-yl)phenol is sourced from PubChem (CID 13214646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).