2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole

C14H18BN3O3 — CID 170992305

IUPAC2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)o1
InChIInChI=1S/C14H18BN3O3/c1-9-17-18-12(19-9)10-6-11(8-16-7-10)15-20-13(2,3)14(4,5)21-15/h6-8H,1-5H3
InChIKeyKYFRKOYFDZGBPP-UHFFFAOYSA-N
MW287.13 g/mol
LogP1.74
Rot. Bonds2

About 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole

2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole (PubChem CID 170992305) has the molecular formula C14H18BN3O3 and a molecular weight of 287.13 g/mol. Its IUPAC name is 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole
PubChem CID170992305
Molecular FormulaC14H18BN3O3
Molecular Weight287.13 g/mol
Exact Mass287.14
IUPAC Name2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)o1
InChIInChI=1S/C14H18BN3O3/c1-9-17-18-12(19-9)10-6-11(8-16-7-10)15-20-13(2,3)14(4,5)21-15/h6-8H,1-5H3
InChIKeyKYFRKOYFDZGBPP-UHFFFAOYSA-N
XLogP1.74
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 90102151
3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,2-oxazole
CID 170992294
5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole
CID 67055971
3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 175811221
3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66520273
3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 131375541
3-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 171972792
2-methyl-5-pyridin-3-yl-1,3,4-oxadiazole
CID 5052252
3-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58412294
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide
CID 163343031
3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 139026357
3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 59638589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole (CID 170992305) is 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole is Cc1nnc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)o1.
What is the InChIKey of 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is KYFRKOYFDZGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O3/c1-9-17-18-12(19-9)10-6-11(8-16-7-10)15-20-13(2,3)14(4,5)21-15/h6-8H,1-5H3.
What are the key properties of 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole?
2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 287.13 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 170992305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).