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

C9H13N3O3 — CID 106525804

IUPAC3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCOC(C)c1noc(CC(O)CC#N)n1
InChIInChI=1S/C9H13N3O3/c1-6(14-2)9-11-8(15-12-9)5-7(13)3-4-10/h6-7,13H,3,5H2,1-2H3
InChIKeyMMKYHFBSMBCFET-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.59
Rot. Bonds5

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

3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106525804) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106525804
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCOC(C)c1noc(CC(O)CC#N)n1
InChIInChI=1S/C9H13N3O3/c1-6(14-2)9-11-8(15-12-9)5-7(13)3-4-10/h6-7,13H,3,5H2,1-2H3
InChIKeyMMKYHFBSMBCFET-UHFFFAOYSA-N
XLogP0.59
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 95757338
3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524386
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
3-hydroxy-4-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106527932
(1S)-1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 79604650
1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 79604897
3-hydroxy-4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526548
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106524614
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 71755379
3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524109
3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136770725
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106527519

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106525804) is 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is COC(C)c1noc(CC(O)CC#N)n1.
What is the InChIKey of 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is MMKYHFBSMBCFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(14-2)9-11-8(15-12-9)5-7(13)3-4-10/h6-7,13H,3,5H2,1-2H3.
What are the key properties of 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 211.22 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106525804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).