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

C13H10BrN3O2 — CID 104788922

IUPAC4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1occc1-c1noc(-c2cc(N)ccc2Br)n1
InChIInChI=1S/C13H10BrN3O2/c1-7-9(4-5-18-7)12-16-13(19-17-12)10-6-8(15)2-3-11(10)14/h2-6H,15H2,1H3
InChIKeyNRUNVTZILGSAKT-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.65
Rot. Bonds2

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

4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 104788922) has the molecular formula C13H10BrN3O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID104788922
Molecular FormulaC13H10BrN3O2
Molecular Weight320.15 g/mol
Exact Mass319.00
IUPAC Name4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1occc1-c1noc(-c2cc(N)ccc2Br)n1
InChIInChI=1S/C13H10BrN3O2/c1-7-9(4-5-18-7)12-16-13(19-17-12)10-6-8(15)2-3-11(10)14/h2-6H,15H2,1H3
InChIKeyNRUNVTZILGSAKT-UHFFFAOYSA-N
XLogP3.65
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788963
4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115296534
4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296620
5-chloro-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788809
4-chloro-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788895
4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904254
2-[4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 104788960
3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104791040
2-[3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 104788751
[3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 104788905
4-[5-(2-bromofuran-3-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 106855007
4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296567

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 104788922) is 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline is Cc1occc1-c1noc(-c2cc(N)ccc2Br)n1.
What is the InChIKey of 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NRUNVTZILGSAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2/c1-7-9(4-5-18-7)12-16-13(19-17-12)10-6-8(15)2-3-11(10)14/h2-6H,15H2,1H3.
What are the key properties of 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 320.15 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 104788922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).