2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone

C14H7BBrN5O2 — CID 123242318

IUPAC2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone
SMILESO=C=C/N=B/c1ncc(Br)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H7BBrN5O2/c16-10-8-17-12(15-18-6-7-22)11(19-10)14-21-20-13(23-14)9-4-2-1-3-5-9/h1-6,8H
InChIKeyNUMUQRODIBCUCE-UHFFFAOYSA-N
MW367.96 g/mol
LogP1.81
Rot. Bonds4

About 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone

2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone (PubChem CID 123242318) has the molecular formula C14H7BBrN5O2 and a molecular weight of 367.96 g/mol. Its IUPAC name is 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone.

Molecular Properties

Compound Name2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone
PubChem CID123242318
Molecular FormulaC14H7BBrN5O2
Molecular Weight367.96 g/mol
Exact Mass366.99
IUPAC Name2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone
SMILESO=C=C/N=B/c1ncc(Br)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C14H7BBrN5O2/c16-10-8-17-12(15-18-6-7-22)11(19-10)14-21-20-13(23-14)9-4-2-1-3-5-9/h1-6,8H
InChIKeyNUMUQRODIBCUCE-UHFFFAOYSA-N
XLogP1.81
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.96
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-3-propan-2-ylpyrazin-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 91336447
bis(2,2-dimethylpropane);2,5-diphenyl-1,3,4-oxadiazole
CID 160836587
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
2-[6-(2-bromophenyl)-3-methylpyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 90763951
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-(2-phenylphenyl)pyrazin-2-amine
CID 59471915
2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole
CID 101440187
3-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzamide
CID 59471656
2-phenyl-5-quinolin-3-yl-1,3,4-oxadiazole
CID 142733340
2-phenyl-5-[4-(2-phenylethynyl)phenyl]-1,3,4-oxadiazole
CID 132584993
2-phenyl-5-[3,10,11-tris(5-phenyl-1,3,4-oxadiazol-2-yl)tetraphenylen-2-yl]-1,3,4-oxadiazole
CID 59855596
5-(furan-3-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine;molecular hydrogen
CID 160935970
5-[2-(methoxymethyl)phenyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
CID 59472374

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone?
The IUPAC name of 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone (CID 123242318) is 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone.
What is the SMILES notation for 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone?
The canonical SMILES for 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone is O=C=C/N=B/c1ncc(Br)nc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone?
The InChIKey is NUMUQRODIBCUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BBrN5O2/c16-10-8-17-12(15-18-6-7-22)11(19-10)14-21-20-13(23-14)9-4-2-1-3-5-9/h1-6,8H.
What are the key properties of 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone?
2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone has a molecular weight of 367.96 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]boranylideneamino]ethenone is sourced from PubChem (CID 123242318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).