3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C17H10N4O2 — CID 53141031

IUPAC3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1nc2cc(-c3noc(-c4cccc(C#N)c4)n3)ccc2o1
InChIInChI=1S/C17H10N4O2/c1-10-19-14-8-12(5-6-15(14)22-10)16-20-17(23-21-16)13-4-2-3-11(7-13)9-18/h2-8H,1H3
InChIKeyGXYVEPMFFNQPIT-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.72
Rot. Bonds2

About 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 53141031) has the molecular formula C17H10N4O2 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID53141031
Molecular FormulaC17H10N4O2
Molecular Weight302.29 g/mol
Exact Mass302.08
IUPAC Name3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1nc2cc(-c3noc(-c4cccc(C#N)c4)n3)ccc2o1
InChIInChI=1S/C17H10N4O2/c1-10-19-14-8-12(5-6-15(14)22-10)16-20-17(23-21-16)13-4-2-3-11(7-13)9-18/h2-8H,1H3
InChIKeyGXYVEPMFFNQPIT-UHFFFAOYSA-N
XLogP3.72
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 53141031) is 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is Cc1nc2cc(-c3noc(-c4cccc(C#N)c4)n3)ccc2o1.
What is the InChIKey of 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is GXYVEPMFFNQPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O2/c1-10-19-14-8-12(5-6-15(14)22-10)16-20-17(23-21-16)13-4-2-3-11(7-13)9-18/h2-8H,1H3.
What are the key properties of 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 302.29 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 53141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).