[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate

C17H12BrN3O3 — CID 55739685

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate
SMILESO=C(C=Cc1ccccn1)OCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H12BrN3O3/c18-13-5-3-4-12(10-13)17-20-15(24-21-17)11-23-16(22)8-7-14-6-1-2-9-19-14/h1-10H,11H2
InChIKeyHSDYSIRKHSSZIV-UHFFFAOYSA-N
MW386.21 g/mol
LogP3.65
Rot. Bonds5

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

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate (PubChem CID 55739685) has the molecular formula C17H12BrN3O3 and a molecular weight of 386.21 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate
PubChem CID55739685
Molecular FormulaC17H12BrN3O3
Molecular Weight386.21 g/mol
Exact Mass385.01
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate
SMILESO=C(C=Cc1ccccn1)OCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H12BrN3O3/c18-13-5-3-4-12(10-13)17-20-15(24-21-17)11-23-16(22)8-7-14-6-1-2-9-19-14/h1-10H,11H2
InChIKeyHSDYSIRKHSSZIV-UHFFFAOYSA-N
XLogP3.65
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 9353549
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850496
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate
CID 9339321
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487673
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 30764032
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate
CID 33106792
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608171

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate (CID 55739685) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate is O=C(C=Cc1ccccn1)OCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate?
The InChIKey is HSDYSIRKHSSZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3/c18-13-5-3-4-12(10-13)17-20-15(24-21-17)11-23-16(22)8-7-14-6-1-2-9-19-14/h1-10H,11H2.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate has a molecular weight of 386.21 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyridin-2-ylprop-2-enoate is sourced from PubChem (CID 55739685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).