5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one

C12H14N2O2 — CID 858350

IUPAC5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=O)o2)cc1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(15)16-10/h4-7H,1-3H3,(H,14,15)
InChIKeyKKHGGXFIVHICQX-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.33
Rot. Bonds1

About 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one

5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 858350) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID858350
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=O)o2)cc1
InChIInChI=1S/C12H14N2O2/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(15)16-10/h4-7H,1-3H3,(H,14,15)
InChIKeyKKHGGXFIVHICQX-UHFFFAOYSA-N
XLogP2.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenyl-1,3,4-oxadiazol-2-IN-5-one
CID 352208
5-(4-Fluorophenyl)-1,3,4-oxadiazol-2(3H)-one
CID 2535079
5-(4-Methylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 12777256
5-(4-isopropylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 312920
5-(4-(Trifluoromethyl)phenyl)-1,3,4-oxadiazol-2(3H)-one
CID 15462811
5-(4-Ethylphenyl)-1,3,4-oxadiazol-2-ol
CID 64147246
5-[2-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 64193808
5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 64194180
5-(3-Ethylphenyl)-1,3,4-oxadiazol-2-ol
CID 146425078
5-(3-Cyclopropylphenyl)-1,3,4-oxadiazol-2-ol
CID 146437790
5-(4-Cyclopropylphenyl)-1,3,4-oxadiazol-2-ol
CID 150725029
5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one
CID 833670

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one (CID 858350) is 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one is CC(C)(C)c1ccc(-c2n[nH]c(=O)o2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is KKHGGXFIVHICQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,3)9-6-4-8(5-7-9)10-13-14-11(15)16-10/h4-7H,1-3H3,(H,14,15).
What are the key properties of 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one?
5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 218.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 858350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).