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

C8H13BN2O3 — CID 70680390

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole
SMILESCC1(C)OB(c2nnco2)OC1(C)C
InChIInChI=1S/C8H13BN2O3/c1-7(2)8(3,4)14-9(13-7)6-11-10-5-12-6/h5H,1-4H3
InChIKeyDBJNYCLMPZVSCD-UHFFFAOYSA-N
MW196.01 g/mol
LogP0.37
Rot. Bonds1

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

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole (PubChem CID 70680390) has the molecular formula C8H13BN2O3 and a molecular weight of 196.01 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole
PubChem CID70680390
Molecular FormulaC8H13BN2O3
Molecular Weight196.01 g/mol
Exact Mass196.10
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole
SMILESCC1(C)OB(c2nnco2)OC1(C)C
InChIInChI=1S/C8H13BN2O3/c1-7(2)8(3,4)14-9(13-7)6-11-10-5-12-6/h5H,1-4H3
InChIKeyDBJNYCLMPZVSCD-UHFFFAOYSA-N
XLogP0.37
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.01
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 102413424
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazol-2-amine
CID 170918176
2-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-oxadiazole
CID 130355880
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911
2-[5,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102497694
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 66697967
1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 172644506
1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171526962
argon;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 159310309

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole (CID 70680390) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole is CC1(C)OB(c2nnco2)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole?
The InChIKey is DBJNYCLMPZVSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O3/c1-7(2)8(3,4)14-9(13-7)6-11-10-5-12-6/h5H,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole has a molecular weight of 196.01 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 70680390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).