[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate

C16H11BrN2O3 — CID 2516937

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
SMILESO=C(OCc1nnc(-c2ccccc2Br)o1)c1ccccc1
InChIInChI=1S/C16H11BrN2O3/c17-13-9-5-4-8-12(13)15-19-18-14(22-15)10-21-16(20)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyNXJJRQSNYSARAW-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.86
Rot. Bonds4

About [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate (PubChem CID 2516937) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
PubChem CID2516937
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
SMILESO=C(OCc1nnc(-c2ccccc2Br)o1)c1ccccc1
InChIInChI=1S/C16H11BrN2O3/c17-13-9-5-4-8-12(13)15-19-18-14(22-15)10-21-16(20)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyNXJJRQSNYSARAW-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-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
CID 4829023
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553654
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
CID 7265880
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate
CID 2484445
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
CID 2613317
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970402
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972831
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-cyclopentylpropanoate
CID 4857212
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
CID 8875963
2-(2-bromophenyl)-5-[(3,5-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 7713933

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate (CID 2516937) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate is O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccccc1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate?
The InChIKey is NXJJRQSNYSARAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-13-9-5-4-8-12(13)15-19-18-14(22-15)10-21-16(20)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate 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-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate is sourced from PubChem (CID 2516937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).