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

C14H15N3O3 — CID 136770725

IUPAC3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCc1cc(-c2noc(CC(O)CC#N)n2)cc(C)c1O
InChIInChI=1S/C14H15N3O3/c1-8-5-10(6-9(2)13(8)19)14-16-12(20-17-14)7-11(18)3-4-15/h5-6,11,18-19H,3,7H2,1-2H3
InChIKeyZAPUIFCAGGDJCD-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.88
Rot. Bonds4

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

3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 136770725) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID136770725
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCc1cc(-c2noc(CC(O)CC#N)n2)cc(C)c1O
InChIInChI=1S/C14H15N3O3/c1-8-5-10(6-9(2)13(8)19)14-16-12(20-17-14)7-11(18)3-4-15/h5-6,11,18-19H,3,7H2,1-2H3
InChIKeyZAPUIFCAGGDJCD-UHFFFAOYSA-N
XLogP1.88
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 136770721
3-hydroxy-4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526548
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106523914
3-hydroxy-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524813
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106524614
3-hydroxy-4-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106527932
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107504626
3-hydroxy-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136771001
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 107283094
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 107504625
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 136770725) is 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile is Cc1cc(-c2noc(CC(O)CC#N)n2)cc(C)c1O.
What is the InChIKey of 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is ZAPUIFCAGGDJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-8-5-10(6-9(2)13(8)19)14-16-12(20-17-14)7-11(18)3-4-15/h5-6,11,18-19H,3,7H2,1-2H3.
What are the key properties of 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 273.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 136770725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).