5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole

C13H10BrN3O — CID 155954337

IUPAC5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(-c2cc3c(Br)cccc3cn2)n1
InChIInChI=1S/C13H10BrN3O/c1-2-12-16-13(18-17-12)11-6-9-8(7-15-11)4-3-5-10(9)14/h3-7H,2H2,1H3
InChIKeyKIOBYRFJQUGCKL-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.61
Rot. Bonds2

About 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole

5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole (PubChem CID 155954337) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole
PubChem CID155954337
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(-c2cc3c(Br)cccc3cn2)n1
InChIInChI=1S/C13H10BrN3O/c1-2-12-16-13(18-17-12)11-6-9-8(7-15-11)4-3-5-10(9)14/h3-7H,2H2,1H3
InChIKeyKIOBYRFJQUGCKL-UHFFFAOYSA-N
XLogP3.61
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromo-2-pyridinyl)-3-ethyl-1,2,4-oxadiazole
CID 118348740
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
3,5-dibromoisoquinoline
CID 125180315
3-ethyl-5-(5-pyrazin-2-yloxy-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-oxadiazole
CID 14071982
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-bis(prop-1-enyl)-9H-pyrido[3,4-b]indol-6-amine
CID 54192254
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diol
CID 136904389
5-(2-bromophenyl)-3-propyl-1,2,4-oxadiazole
CID 30029760
5-(5-bromothiophen-3-yl)-3-ethyl-1,2,4-oxadiazole
CID 130891325
3-ethyl-5-[1-(3-phenoxyphenyl)imidazol-4-yl]-1,2,4-oxadiazole
CID 14473619
5-[(2-bromophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 28782458
2-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-fluorophenol
CID 136670660
3-ethyl-5-[1-(1H-indol-3-yl)imidazol-4-yl]-1,2,4-oxadiazole
CID 15069632

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole (CID 155954337) is 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole is CCc1noc(-c2cc3c(Br)cccc3cn2)n1.
What is the InChIKey of 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole?
The InChIKey is KIOBYRFJQUGCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c1-2-12-16-13(18-17-12)11-6-9-8(7-15-11)4-3-5-10(9)14/h3-7H,2H2,1H3.
What are the key properties of 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole?
5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole has a molecular weight of 304.15 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromoisoquinolin-3-yl)-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 155954337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).