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

C17H10BrN3O3 — CID 16522650

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C17H10BrN3O3/c18-14-7-5-12(6-8-14)16-21-20-15(24-16)10-23-17(22)13-3-1-11(9-19)2-4-13/h1-8H,10H2
InChIKeyHCXFNJMPZZNARM-UHFFFAOYSA-N
MW384.19 g/mol
LogP3.73
Rot. Bonds4

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

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate (PubChem CID 16522650) has the molecular formula C17H10BrN3O3 and a molecular weight of 384.19 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
PubChem CID16522650
Molecular FormulaC17H10BrN3O3
Molecular Weight384.19 g/mol
Exact Mass382.99
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C17H10BrN3O3/c18-14-7-5-12(6-8-14)16-21-20-15(24-16)10-23-17(22)13-3-1-11(9-19)2-4-13/h1-8H,10H2
InChIKeyHCXFNJMPZZNARM-UHFFFAOYSA-N
XLogP3.73
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 9201836
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516095
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 16602055
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 16531522
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
CID 7377254
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
CID 16523111
[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
CID 155968661
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
CID 16520769
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate
CID 16523857
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate (CID 16522650) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate?
The InChIKey is HCXFNJMPZZNARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O3/c18-14-7-5-12(6-8-14)16-21-20-15(24-16)10-23-17(22)13-3-1-11(9-19)2-4-13/h1-8H,10H2.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate has a molecular weight of 384.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate is sourced from PubChem (CID 16522650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).