1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate

C12H12N2O3 — CID 167862962

IUPAC1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate
SMILESCc1nc(C(C)OC(=O)c2ccccc2)no1
InChIInChI=1S/C12H12N2O3/c1-8(11-13-9(2)17-14-11)16-12(15)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyVLABVCXHPMDQJX-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.30
Rot. Bonds3

About 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate

1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate (PubChem CID 167862962) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate.

Molecular Properties

Compound Name1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate
PubChem CID167862962
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate
SMILESCc1nc(C(C)OC(=O)c2ccccc2)no1
InChIInChI=1S/C12H12N2O3/c1-8(11-13-9(2)17-14-11)16-12(15)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyVLABVCXHPMDQJX-UHFFFAOYSA-N
XLogP2.30
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate?
The IUPAC name of 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate (CID 167862962) is 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate.
What is the SMILES notation for 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate?
The canonical SMILES for 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate is Cc1nc(C(C)OC(=O)c2ccccc2)no1.
What is the InChIKey of 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate?
The InChIKey is VLABVCXHPMDQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8(11-13-9(2)17-14-11)16-12(15)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate?
1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate has a molecular weight of 232.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl benzoate is sourced from PubChem (CID 167862962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).