4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile

C16H11N3O2 — CID 104704099

IUPAC4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(Cc3ccc(O)cc3)no2)cc1
InChIInChI=1S/C16H11N3O2/c17-10-12-1-5-13(6-2-12)16-18-15(19-21-16)9-11-3-7-14(20)8-4-11/h1-8,20H,9H2
InChIKeyUMXLMTUUCPDQCW-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.90
Rot. Bonds3

About 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 104704099) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID104704099
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(Cc3ccc(O)cc3)no2)cc1
InChIInChI=1S/C16H11N3O2/c17-10-12-1-5-13(6-2-12)16-18-15(19-21-16)9-11-3-7-14(20)8-4-11/h1-8,20H,9H2
InChIKeyUMXLMTUUCPDQCW-UHFFFAOYSA-N
XLogP2.90
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
4-[3-(1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 102660571
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136903992
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104656732
4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 60894442
4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676807
3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676718
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenol
CID 15001229
2-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 137002860
3-benzyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 3359504
3-[(4-chlorophenyl)methyl]-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 2259107
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136751064

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 104704099) is 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1ccc(-c2nc(Cc3ccc(O)cc3)no2)cc1.
What is the InChIKey of 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is UMXLMTUUCPDQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-10-12-1-5-13(6-2-12)16-18-15(19-21-16)9-11-3-7-14(20)8-4-11/h1-8,20H,9H2.
What are the key properties of 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 277.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 104704099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).