2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol

C17H18ClN3O2 — CID 10903683

IUPAC2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol
SMILESCc1cc(-n2nc3ccc(Cl)cc3[n+]2[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H18ClN3O2/c1-10-7-12(17(2,3)4)16(22)15(8-10)20-19-13-6-5-11(18)9-14(13)21(20)23/h5-9,22H,1-4H3
InChIKeyKLFOGJLAPVRKHJ-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.62
Rot. Bonds1

About 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol

2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol (PubChem CID 10903683) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol
PubChem CID10903683
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol
SMILESCc1cc(-n2nc3ccc(Cl)cc3[n+]2[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H18ClN3O2/c1-10-7-12(17(2,3)4)16(22)15(8-10)20-19-13-6-5-11(18)9-14(13)21(20)23/h5-9,22H,1-4H3
InChIKeyKLFOGJLAPVRKHJ-UHFFFAOYSA-N
XLogP3.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.62
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 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol (CID 10903683) is 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol is Cc1cc(-n2nc3ccc(Cl)cc3[n+]2[O-])c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol?
The InChIKey is KLFOGJLAPVRKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-10-7-12(17(2,3)4)16(22)15(8-10)20-19-13-6-5-11(18)9-14(13)21(20)23/h5-9,22H,1-4H3.
What are the key properties of 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol?
2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol has a molecular weight of 331.80 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(6-chloro-1-oxidobenzotriazol-1-ium-2-yl)-4-methylphenol is sourced from PubChem (CID 10903683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).