5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole

C16H12N2O3 — CID 893001

IUPAC5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C16H12N2O3/c1-10-3-2-4-11(7-10)15-17-16(21-18-15)12-5-6-13-14(8-12)20-9-19-13/h2-8H,9H2,1H3
InChIKeyKEQYZOBKDKKWJO-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.44
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole

5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 893001) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID893001
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C16H12N2O3/c1-10-3-2-4-11(7-10)15-17-16(21-18-15)12-5-6-13-14(8-12)20-9-19-13/h2-8H,9H2,1H3
InChIKeyKEQYZOBKDKKWJO-UHFFFAOYSA-N
XLogP3.44
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 893001) is 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is KEQYZOBKDKKWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-3-2-4-11(7-10)15-17-16(21-18-15)12-5-6-13-14(8-12)20-9-19-13/h2-8H,9H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 280.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 893001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).