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

C16H12N2O3 — CID 5178828

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1
InChIInChI=1S/C16H12N2O3/c19-16(13-9-5-2-6-10-13)20-11-14-17-18-15(21-14)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyYTYKZXOYYRQIGT-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.09
Rot. Bonds4

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate (PubChem CID 5178828) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate
PubChem CID5178828
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1
InChIInChI=1S/C16H12N2O3/c19-16(13-9-5-2-6-10-13)20-11-14-17-18-15(21-14)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyYTYKZXOYYRQIGT-UHFFFAOYSA-N
XLogP3.09
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate (CID 5178828) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate?
The InChIKey is YTYKZXOYYRQIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-16(13-9-5-2-6-10-13)20-11-14-17-18-15(21-14)12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate has a molecular weight of 280.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate is sourced from PubChem (CID 5178828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).