2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol

C14H12IN3O — CID 144572646

IUPAC2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-n2nc3ccc(I)cc3n2)c1
InChIInChI=1S/C14H12IN3O/c1-8-5-9(2)14(19)13(6-8)18-16-11-4-3-10(15)7-12(11)17-18/h3-7,19H,1-2H3
InChIKeyXJUYBMIFVKIZJO-UHFFFAOYSA-N
MW365.17 g/mol
LogP3.35
Rot. Bonds1

About 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol

2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol (PubChem CID 144572646) has the molecular formula C14H12IN3O and a molecular weight of 365.17 g/mol. Its IUPAC name is 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol.

Molecular Properties

Compound Name2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol
PubChem CID144572646
Molecular FormulaC14H12IN3O
Molecular Weight365.17 g/mol
Exact Mass365.00
IUPAC Name2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-n2nc3ccc(I)cc3n2)c1
InChIInChI=1S/C14H12IN3O/c1-8-5-9(2)14(19)13(6-8)18-16-11-4-3-10(15)7-12(11)17-18/h3-7,19H,1-2H3
InChIKeyXJUYBMIFVKIZJO-UHFFFAOYSA-N
XLogP3.35
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
2-(5-chlorobenzotriazol-2-yl)-4,6-dimethylphenol;ethane
CID 54559127
2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one
CID 90812994
N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274283
2-(2-hydroxy-3,5-dimethylphenyl)-5,7,8-trimethyltriazolo[4,5-g]quinolin-6-one
CID 70958494
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 66970050
2-tert-butyl-6-[5-(4-hydroxyanilino)benzotriazol-2-yl]-4-methylphenol
CID 164776488
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 154974006
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol?
The IUPAC name of 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol (CID 144572646) is 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol.
What is the SMILES notation for 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol?
The canonical SMILES for 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol is Cc1cc(C)c(O)c(-n2nc3ccc(I)cc3n2)c1.
What is the InChIKey of 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol?
The InChIKey is XJUYBMIFVKIZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O/c1-8-5-9(2)14(19)13(6-8)18-16-11-4-3-10(15)7-12(11)17-18/h3-7,19H,1-2H3.
What are the key properties of 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol?
2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol has a molecular weight of 365.17 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol is sourced from PubChem (CID 144572646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).