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

C13H13N3O4 — CID 16779109

IUPAC2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCOc1cc(OC)c(-c2noc(CC#N)n2)cc1OC
InChIInChI=1S/C13H13N3O4/c1-17-9-7-11(19-3)10(18-2)6-8(9)13-15-12(4-5-14)20-16-13/h6-7H,4H2,1-3H3
InChIKeyLQPVJUQKEZFERS-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.83
Rot. Bonds5

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

2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile (PubChem CID 16779109) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem CID16779109
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESCOc1cc(OC)c(-c2noc(CC#N)n2)cc1OC
InChIInChI=1S/C13H13N3O4/c1-17-9-7-11(19-3)10(18-2)6-8(9)13-15-12(4-5-14)20-16-13/h6-7H,4H2,1-3H3
InChIKeyLQPVJUQKEZFERS-UHFFFAOYSA-N
XLogP1.83
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile (CID 16779109) is 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile is COc1cc(OC)c(-c2noc(CC#N)n2)cc1OC.
What is the InChIKey of 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The InChIKey is LQPVJUQKEZFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-17-9-7-11(19-3)10(18-2)6-8(9)13-15-12(4-5-14)20-16-13/h6-7H,4H2,1-3H3.
What are the key properties of 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile has a molecular weight of 275.26 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile is sourced from PubChem (CID 16779109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).