5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline

C16H12BrN3O — CID 107813750

IUPAC5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
SMILESNc1cc(-c2nc(C3Cc4ccccc43)no2)ccc1Br
InChIInChI=1S/C16H12BrN3O/c17-13-6-5-10(8-14(13)18)16-19-15(20-21-16)12-7-9-3-1-2-4-11(9)12/h1-6,8,12H,7,18H2
InChIKeyPYBIAGQMKYCVCT-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.77
Rot. Bonds2

About 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline

5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline (PubChem CID 107813750) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline.

Molecular Properties

Compound Name5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
PubChem CID107813750
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
SMILESNc1cc(-c2nc(C3Cc4ccccc43)no2)ccc1Br
InChIInChI=1S/C16H12BrN3O/c17-13-6-5-10(8-14(13)18)16-19-15(20-21-16)12-7-9-3-1-2-4-11(9)12/h1-6,8,12H,7,18H2
InChIKeyPYBIAGQMKYCVCT-UHFFFAOYSA-N
XLogP3.77
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 64982491
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706701
2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
CID 64982488
2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 107813765
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 64982330
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 64981823
2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813760
2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813781
5-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 65407456
2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496230
2-bromo-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813735
3-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65415115

Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline?
The IUPAC name of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline (CID 107813750) is 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline.
What is the SMILES notation for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline?
The canonical SMILES for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline is Nc1cc(-c2nc(C3Cc4ccccc43)no2)ccc1Br.
What is the InChIKey of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline?
The InChIKey is PYBIAGQMKYCVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-13-6-5-10(8-14(13)18)16-19-15(20-21-16)12-7-9-3-1-2-4-11(9)12/h1-6,8,12H,7,18H2.
What are the key properties of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline?
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline has a molecular weight of 342.20 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline is sourced from PubChem (CID 107813750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).