1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone

C15H19BN2O3 — CID 68753107

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone
SMILESCC(=O)n1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C15H19BN2O3/c1-10(19)18-13-8-6-7-12(11(13)9-17-18)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3
InChIKeyIKMLBOVAHLJSKT-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.00
Rot. Bonds1

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone (PubChem CID 68753107) has the molecular formula C15H19BN2O3 and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone
PubChem CID68753107
Molecular FormulaC15H19BN2O3
Molecular Weight286.14 g/mol
Exact Mass286.15
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone
SMILESCC(=O)n1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C15H19BN2O3/c1-10(19)18-13-8-6-7-12(11(13)9-17-18)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3
InChIKeyIKMLBOVAHLJSKT-UHFFFAOYSA-N
XLogP2.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone (CID 68753107) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone is CC(=O)n1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc21.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone?
The InChIKey is IKMLBOVAHLJSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O3/c1-10(19)18-13-8-6-7-12(11(13)9-17-18)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone has a molecular weight of 286.14 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone is sourced from PubChem (CID 68753107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).