5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H12BrN3O3 — CID 65353742

IUPAC5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(Br)ccc1-c1nc(C2COCCO2)no1
InChIInChI=1S/C12H12BrN3O3/c13-7-1-2-8(9(14)5-7)12-15-11(16-19-12)10-6-17-3-4-18-10/h1-2,5,10H,3-4,6,14H2
InChIKeySOAVRZYENQDRCI-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.17
Rot. Bonds2

About 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65353742) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65353742
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(Br)ccc1-c1nc(C2COCCO2)no1
InChIInChI=1S/C12H12BrN3O3/c13-7-1-2-8(9(14)5-7)12-15-11(16-19-12)10-6-17-3-4-18-10/h1-2,5,10H,3-4,6,14H2
InChIKeySOAVRZYENQDRCI-UHFFFAOYSA-N
XLogP2.17
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79665321
3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 65353797
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 114287316
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 65353326
4-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65353841
5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344433
4-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79665313
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,4-dioxan-2-yl)-1,2,4-oxadiazole
CID 65353424
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857815
[6-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 114286577
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65353536
5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63890406

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 65353742) is 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(Br)ccc1-c1nc(C2COCCO2)no1.
What is the InChIKey of 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is SOAVRZYENQDRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c13-7-1-2-8(9(14)5-7)12-15-11(16-19-12)10-6-17-3-4-18-10/h1-2,5,10H,3-4,6,14H2.
What are the key properties of 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 326.15 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65353742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).