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

C14H15N3O3 — CID 106524109

IUPAC3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCOc1cccc(Cc2noc(CC(O)CC#N)n2)c1
InChIInChI=1S/C14H15N3O3/c1-19-12-4-2-3-10(7-12)8-13-16-14(20-17-13)9-11(18)5-6-15/h2-4,7,11,18H,5,8-9H2,1H3
InChIKeyHHZPMGUMXAGXES-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.49
Rot. Bonds6

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

3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106524109) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106524109
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCOc1cccc(Cc2noc(CC(O)CC#N)n2)c1
InChIInChI=1S/C14H15N3O3/c1-19-12-4-2-3-10(7-12)8-13-16-14(20-17-13)9-11(18)5-6-15/h2-4,7,11,18H,5,8-9H2,1H3
InChIKeyHHZPMGUMXAGXES-UHFFFAOYSA-N
XLogP1.49
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-cyclopropyl-2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 63350290
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 61262732
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62653786
N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79274026
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62627840
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344301
4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 61261610
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524108

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106524109) is 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile is COc1cccc(Cc2noc(CC(O)CC#N)n2)c1.
What is the InChIKey of 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is HHZPMGUMXAGXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-19-12-4-2-3-10(7-12)8-13-16-14(20-17-13)9-11(18)5-6-15/h2-4,7,11,18H,5,8-9H2,1H3.
What are the key properties of 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 273.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106524109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).