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

C12H11N3O3 — CID 95911504

IUPAC2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCOc1cccc(-c2noc(CC#N)n2)c1OC
InChIInChI=1S/C12H11N3O3/c1-16-9-5-3-4-8(11(9)17-2)12-14-10(6-7-13)18-15-12/h3-5H,6H2,1-2H3
InChIKeyIOXWUKBDWCFYAW-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.82
Rot. Bonds4

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

2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile (PubChem CID 95911504) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem CID95911504
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCOc1cccc(-c2noc(CC#N)n2)c1OC
InChIInChI=1S/C12H11N3O3/c1-16-9-5-3-4-8(11(9)17-2)12-14-10(6-7-13)18-15-12/h3-5H,6H2,1-2H3
InChIKeyIOXWUKBDWCFYAW-UHFFFAOYSA-N
XLogP1.82
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 16779109
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 53153695
3-(2,3-dimethoxyphenyl)-5-piperidin-1-yl-1,2,4-oxadiazole
CID 46342204
N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 46342172
[3-(2-chloro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117351733
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
3-(2,3-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 20952735
1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 53157884
5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 95922525
N-[(4-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342174
2-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106524273

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile (CID 95911504) is 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile is COc1cccc(-c2noc(CC#N)n2)c1OC.
What is the InChIKey of 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The InChIKey is IOXWUKBDWCFYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-16-9-5-3-4-8(11(9)17-2)12-14-10(6-7-13)18-15-12/h3-5H,6H2,1-2H3.
What are the key properties of 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile has a molecular weight of 245.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile is sourced from PubChem (CID 95911504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).