3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

C15H19BN2O4 — CID 90102151

IUPAC3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCc1nnc(-c2cc(O)cc(B3OC(C)(C)C(C)(C)O3)c2)o1
InChIInChI=1S/C15H19BN2O4/c1-9-17-18-13(20-9)10-6-11(8-12(19)7-10)16-21-14(2,3)15(4,5)22-16/h6-8,19H,1-5H3
InChIKeyFNTSLPBGLKQQKI-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.05
Rot. Bonds2

About 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 90102151) has the molecular formula C15H19BN2O4 and a molecular weight of 302.14 g/mol. Its IUPAC name is 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

Compound Name3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
PubChem CID90102151
Molecular FormulaC15H19BN2O4
Molecular Weight302.14 g/mol
Exact Mass302.14
IUPAC Name3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCc1nnc(-c2cc(O)cc(B3OC(C)(C)C(C)(C)O3)c2)o1
InChIInChI=1S/C15H19BN2O4/c1-9-17-18-13(20-9)10-6-11(8-12(19)7-10)16-21-14(2,3)15(4,5)22-16/h6-8,19H,1-5H3
InChIKeyFNTSLPBGLKQQKI-UHFFFAOYSA-N
XLogP2.05
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The IUPAC name of 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 90102151) is 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.
What is the SMILES notation for 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The canonical SMILES for 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is Cc1nnc(-c2cc(O)cc(B3OC(C)(C)C(C)(C)O3)c2)o1.
What is the InChIKey of 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The InChIKey is FNTSLPBGLKQQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O4/c1-9-17-18-13(20-9)10-6-11(8-12(19)7-10)16-21-14(2,3)15(4,5)22-16/h6-8,19H,1-5H3.
What are the key properties of 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 302.14 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 90102151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).