2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C13H9Br2N3O2 — CID 104798121

IUPAC2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccoc1-c1noc(-c2cc(Br)cc(Br)c2N)n1
InChIInChI=1S/C13H9Br2N3O2/c1-6-2-3-19-11(6)12-17-13(20-18-12)8-4-7(14)5-9(15)10(8)16/h2-5H,16H2,1H3
InChIKeyGSMXQOXDTYZOBB-UHFFFAOYSA-N
MW399.04 g/mol
LogP4.41
Rot. Bonds2

About 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline

2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 104798121) has the molecular formula C13H9Br2N3O2 and a molecular weight of 399.04 g/mol. Its IUPAC name is 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID104798121
Molecular FormulaC13H9Br2N3O2
Molecular Weight399.04 g/mol
Exact Mass396.91
IUPAC Name2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccoc1-c1noc(-c2cc(Br)cc(Br)c2N)n1
InChIInChI=1S/C13H9Br2N3O2/c1-6-2-3-19-11(6)12-17-13(20-18-12)8-4-7(14)5-9(15)10(8)16/h2-5H,16H2,1H3
InChIKeyGSMXQOXDTYZOBB-UHFFFAOYSA-N
XLogP4.41
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 54.41
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

4-bromo-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104798109
2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114876714
2,4-dibromo-6-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63111766
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104797778
4-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136914623
4-methyl-5-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 113454316
5-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 113454313
2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 55177881
5-methoxy-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136914626
2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79201847
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813540
4-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 104798239

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 104798121) is 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccoc1-c1noc(-c2cc(Br)cc(Br)c2N)n1.
What is the InChIKey of 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GSMXQOXDTYZOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O2/c1-6-2-3-19-11(6)12-17-13(20-18-12)8-4-7(14)5-9(15)10(8)16/h2-5H,16H2,1H3.
What are the key properties of 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 399.04 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 104798121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).