1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C18H25BN2O3 — CID 59592912

IUPAC1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cccc3c2cnn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15-13(14)12-20-21(15)16-10-5-6-11-22-16/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKeyNWAGHQGLQLEDIZ-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.03
Rot. Bonds2

About 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 59592912) has the molecular formula C18H25BN2O3 and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID59592912
Molecular FormulaC18H25BN2O3
Molecular Weight328.22 g/mol
Exact Mass328.20
IUPAC Name1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cccc3c2cnn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15-13(14)12-20-21(15)16-10-5-6-11-22-16/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKeyNWAGHQGLQLEDIZ-UHFFFAOYSA-N
XLogP3.03
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.03
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-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 59592912) is 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2cccc3c2cnn3C2CCCCO2)OC1(C)C.
What is the InChIKey of 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is NWAGHQGLQLEDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15-13(14)12-20-21(15)16-10-5-6-11-22-16/h7-9,12,16H,5-6,10-11H2,1-4H3.
What are the key properties of 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 328.22 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 59592912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).