4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile

C12H10BrN3O2 — CID 106523914

IUPAC4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
SMILESN#CCC(O)Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H10BrN3O2/c13-9-3-1-8(2-4-9)12-15-11(18-16-12)7-10(17)5-6-14/h1-4,10,17H,5,7H2
InChIKeyQBZYFRNQVYGHMI-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.32
Rot. Bonds4

About 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile

4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile (PubChem CID 106523914) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.13 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
PubChem CID106523914
Molecular FormulaC12H10BrN3O2
Molecular Weight308.13 g/mol
Exact Mass307.00
IUPAC Name4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
SMILESN#CCC(O)Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H10BrN3O2/c13-9-3-1-8(2-4-9)12-15-11(18-16-12)7-10(17)5-6-14/h1-4,10,17H,5,7H2
InChIKeyQBZYFRNQVYGHMI-UHFFFAOYSA-N
XLogP2.32
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.32
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
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 107283094
3-hydroxy-4-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106527932
3-hydroxy-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136771001
3-hydroxy-4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526548
3-hydroxy-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524813
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348856
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62826780
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
CID 106523915
3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524386
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106524614

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The IUPAC name of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile (CID 106523914) is 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile.
What is the SMILES notation for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The canonical SMILES for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile is N#CCC(O)Cc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The InChIKey is QBZYFRNQVYGHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c13-9-3-1-8(2-4-9)12-15-11(18-16-12)7-10(17)5-6-14/h1-4,10,17H,5,7H2.
What are the key properties of 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile has a molecular weight of 308.13 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile is sourced from PubChem (CID 106523914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).