[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid

C9H9BN2O4 — CID 142792272

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid
SMILESCc1nc(-c2ccc(OB(O)O)cc2)no1
InChIInChI=1S/C9H9BN2O4/c1-6-11-9(12-16-6)7-2-4-8(5-3-7)15-10(13)14/h2-5,13-14H,1H3
InChIKeyGKINGICHZZGOCK-UHFFFAOYSA-N
MW219.99 g/mol
LogP0.39
Rot. Bonds3

About [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid (PubChem CID 142792272) has the molecular formula C9H9BN2O4 and a molecular weight of 219.99 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid
PubChem CID142792272
Molecular FormulaC9H9BN2O4
Molecular Weight219.99 g/mol
Exact Mass220.07
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid
SMILESCc1nc(-c2ccc(OB(O)O)cc2)no1
InChIInChI=1S/C9H9BN2O4/c1-6-11-9(12-16-6)7-2-4-8(5-3-7)15-10(13)14/h2-5,13-14H,1H3
InChIKeyGKINGICHZZGOCK-UHFFFAOYSA-N
XLogP0.39
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.99
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 684002
N-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]phenyl]acetamide
CID 890855
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4,6-trimethylbenzenesulfonate
CID 33147038
1-(4-bromophenyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 46361356
5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole
CID 91619138
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
5-methyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-1,2,4-oxadiazole
CID 47025975
(4-trimethylsilylphenoxy)boronic acid
CID 142771176
3-[3-[5-[3,5-bis[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 67475214

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid (CID 142792272) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid is Cc1nc(-c2ccc(OB(O)O)cc2)no1.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid?
The InChIKey is GKINGICHZZGOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2O4/c1-6-11-9(12-16-6)7-2-4-8(5-3-7)15-10(13)14/h2-5,13-14H,1H3.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid has a molecular weight of 219.99 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid is sourced from PubChem (CID 142792272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).