3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile

C14H15N3O3 — CID 106524077

IUPAC3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCOc1ccc(Cc2noc(CCC#N)n2)cc1OC
InChIInChI=1S/C14H15N3O3/c1-18-11-6-5-10(8-12(11)19-2)9-13-16-14(20-17-13)4-3-7-15/h5-6,8H,3-4,9H2,1-2H3
InChIKeyIRKAUQYYHOTPQL-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.13
Rot. Bonds6

About 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile

3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106524077) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106524077
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCOc1ccc(Cc2noc(CCC#N)n2)cc1OC
InChIInChI=1S/C14H15N3O3/c1-18-11-6-5-10(8-12(11)19-2)9-13-16-14(20-17-13)4-3-7-15/h5-6,8H,3-4,9H2,1-2H3
InChIKeyIRKAUQYYHOTPQL-UHFFFAOYSA-N
XLogP2.13
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62329655
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524442
1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
CID 75477955
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840020
[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
CID 120840012
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524317

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106524077) is 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile is COc1ccc(Cc2noc(CCC#N)n2)cc1OC.
What is the InChIKey of 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is IRKAUQYYHOTPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-18-11-6-5-10(8-12(11)19-2)9-13-16-14(20-17-13)4-3-7-15/h5-6,8H,3-4,9H2,1-2H3.
What are the key properties of 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 273.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106524077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).