7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C13H16BClN2O2 — CID 75487344

IUPAC7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2cc(Cl)c3[nH]ncc3c2)OC1(C)C
InChIInChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)9-5-8-7-16-17-11(8)10(15)6-9/h5-7H,1-4H3,(H,16,17)
InChIKeyOIFCLSPBFZQITN-UHFFFAOYSA-N
MW278.55 g/mol
LogP2.52
Rot. Bonds1

About 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 75487344) has the molecular formula C13H16BClN2O2 and a molecular weight of 278.55 g/mol. Its IUPAC name is 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID75487344
Molecular FormulaC13H16BClN2O2
Molecular Weight278.55 g/mol
Exact Mass278.10
IUPAC Name7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2cc(Cl)c3[nH]ncc3c2)OC1(C)C
InChIInChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)9-5-8-7-16-17-11(8)10(15)6-9/h5-7H,1-4H3,(H,16,17)
InChIKeyOIFCLSPBFZQITN-UHFFFAOYSA-N
XLogP2.52
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 75487344) is 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2cc(Cl)c3[nH]ncc3c2)OC1(C)C.
What is the InChIKey of 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is OIFCLSPBFZQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)9-5-8-7-16-17-11(8)10(15)6-9/h5-7H,1-4H3,(H,16,17).
What are the key properties of 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 278.55 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 75487344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).