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

C13H19N3O2 — CID 106524192

IUPAC3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC1CCCC(c2noc(CC(O)CC#N)n2)C1
InChIInChI=1S/C13H19N3O2/c1-9-3-2-4-10(7-9)13-15-12(18-16-13)8-11(17)5-6-14/h9-11,17H,2-5,7-8H2,1H3
InChIKeyMKYJPELDRVTFSN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.18
Rot. Bonds4

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

3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106524192) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106524192
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC1CCCC(c2noc(CC(O)CC#N)n2)C1
InChIInChI=1S/C13H19N3O2/c1-9-3-2-4-10(7-9)13-15-12(18-16-13)8-11(17)5-6-14/h9-11,17H,2-5,7-8H2,1H3
InChIKeyMKYJPELDRVTFSN-UHFFFAOYSA-N
XLogP2.18
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55201062
2-methyl-3-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106525013
3-methyl-1-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65412841
3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201365
1-cyclopropyl-N-ethyl-2-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63350007
4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79192426
N-ethyl-1-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350316
1-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 65425182
2-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 63560469
(1S)-2-amino-1-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107836809
3-methyl-4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65400431
N-methyl-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350541

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106524192) is 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile is CC1CCCC(c2noc(CC(O)CC#N)n2)C1.
What is the InChIKey of 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is MKYJPELDRVTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-3-2-4-10(7-9)13-15-12(18-16-13)8-11(17)5-6-14/h9-11,17H,2-5,7-8H2,1H3.
What are the key properties of 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 249.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106524192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).