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

C16H11BrN2O3 — CID 2642860

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O3/c17-13-8-4-7-12(9-13)16(20)21-10-14-18-19-15(22-14)11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyKDSLIXTZSOPPTD-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.86
Rot. Bonds4

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate (PubChem CID 2642860) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
PubChem CID2642860
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O3/c17-13-8-4-7-12(9-13)16(20)21-10-14-18-19-15(22-14)11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyKDSLIXTZSOPPTD-UHFFFAOYSA-N
XLogP3.86
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrol-1-ylbenzoate
CID 47009513
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
CID 8875963
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204486
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520954
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753629
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31858135
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-methylpyrazole-4-carboxylate
CID 27926807
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
CID 7377254

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate (CID 2642860) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1cccc(Br)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate?
The InChIKey is KDSLIXTZSOPPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-13-8-4-7-12(9-13)16(20)21-10-14-18-19-15(22-14)11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate has a molecular weight of 359.18 g/mol, XLogP of 3.86, 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 3-bromobenzoate is sourced from PubChem (CID 2642860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).