6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole

C12H15BClN3O2 — CID 75486700

IUPAC6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole
SMILESCC1(C)OB(c2cc(Cl)cc3n[nH]nc23)OC1(C)C
InChIInChI=1S/C12H15BClN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-7(14)6-9-10(8)16-17-15-9/h5-6H,1-4H3,(H,15,16,17)
InChIKeyMTISJOFKAKLQAI-UHFFFAOYSA-N
MW279.54 g/mol
LogP1.91
Rot. Bonds1

About 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole

6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole (PubChem CID 75486700) has the molecular formula C12H15BClN3O2 and a molecular weight of 279.54 g/mol. Its IUPAC name is 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole.

Molecular Properties

Compound Name6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole
PubChem CID75486700
Molecular FormulaC12H15BClN3O2
Molecular Weight279.54 g/mol
Exact Mass279.09
IUPAC Name6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole
SMILESCC1(C)OB(c2cc(Cl)cc3n[nH]nc23)OC1(C)C
InChIInChI=1S/C12H15BClN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-7(14)6-9-10(8)16-17-15-9/h5-6H,1-4H3,(H,15,16,17)
InChIKeyMTISJOFKAKLQAI-UHFFFAOYSA-N
XLogP1.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.54
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole?
The IUPAC name of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole (CID 75486700) is 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole.
What is the SMILES notation for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole?
The canonical SMILES for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole is CC1(C)OB(c2cc(Cl)cc3n[nH]nc23)OC1(C)C.
What is the InChIKey of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole?
The InChIKey is MTISJOFKAKLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BClN3O2/c1-11(2)12(3,4)19-13(18-11)8-5-7(14)6-9-10(8)16-17-15-9/h5-6H,1-4H3,(H,15,16,17).
What are the key properties of 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole?
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole has a molecular weight of 279.54 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole is sourced from PubChem (CID 75486700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).