3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile

C14H15N3O2 — CID 136770721

IUPAC3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
SMILESCc1cc(-c2noc(CC(C)C#N)n2)cc(C)c1O
InChIInChI=1S/C14H15N3O2/c1-8(7-15)4-12-16-14(17-19-12)11-5-9(2)13(18)10(3)6-11/h5-6,8,18H,4H2,1-3H3
InChIKeyPDXKDMSMLYPCKK-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.76
Rot. Bonds3

About 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile

3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile (PubChem CID 136770721) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
PubChem CID136770721
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
SMILESCc1cc(-c2noc(CC(C)C#N)n2)cc(C)c1O
InChIInChI=1S/C14H15N3O2/c1-8(7-15)4-12-16-14(17-19-12)11-5-9(2)13(18)10(3)6-11/h5-6,8,18H,4H2,1-3H3
InChIKeyPDXKDMSMLYPCKK-UHFFFAOYSA-N
XLogP2.76
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136770725
3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526135
3-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526680
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526095
2-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanenitrile
CID 106523990
2-methyl-3-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106526560
2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenol
CID 135449004
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816
2-methyl-3-[3-(1,3-thiazol-5-yl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106526114
3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526104
3-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526952
4-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 114329415

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile (CID 136770721) is 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile is Cc1cc(-c2noc(CC(C)C#N)n2)cc(C)c1O.
What is the InChIKey of 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The InChIKey is PDXKDMSMLYPCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-8(7-15)4-12-16-14(17-19-12)11-5-9(2)13(18)10(3)6-11/h5-6,8,18H,4H2,1-3H3.
What are the key properties of 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile has a molecular weight of 257.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 136770721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).