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

C10H9Br2N3O2 — CID 55177881

IUPAC2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCc1noc(-c2cc(Br)cc(Br)c2N)n1
InChIInChI=1S/C10H9Br2N3O2/c1-16-4-8-14-10(17-15-8)6-2-5(11)3-7(12)9(6)13/h2-3H,4,13H2,1H3
InChIKeyIBHUKFGXNJNIJU-UHFFFAOYSA-N
MW363.01 g/mol
LogP2.99
Rot. Bonds3

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

2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 55177881) has the molecular formula C10H9Br2N3O2 and a molecular weight of 363.01 g/mol. Its IUPAC name is 2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID55177881
Molecular FormulaC10H9Br2N3O2
Molecular Weight363.01 g/mol
Exact Mass360.91
IUPAC Name2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCc1noc(-c2cc(Br)cc(Br)c2N)n1
InChIInChI=1S/C10H9Br2N3O2/c1-16-4-8-14-10(17-15-8)6-2-5(11)3-7(12)9(6)13/h2-3H,4,13H2,1H3
InChIKeyIBHUKFGXNJNIJU-UHFFFAOYSA-N
XLogP2.99
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.01
LogP ≤ 52.99
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-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 63112617
2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79201847
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985859
2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114876714
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
CID 66270093
2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104798121
2-fluoro-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188189
3-(methoxymethyl)-5-phenyl-1,2,4-oxadiazole
CID 59009688
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
CID 116808043
2,4-dibromo-6-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63111766
2-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 114375340
5-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 167795893

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 55177881) is 2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline is COCc1noc(-c2cc(Br)cc(Br)c2N)n1.
What is the InChIKey of 2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is IBHUKFGXNJNIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N3O2/c1-16-4-8-14-10(17-15-8)6-2-5(11)3-7(12)9(6)13/h2-3H,4,13H2,1H3.
What are the key properties of 2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 363.01 g/mol, XLogP of 2.99, 3 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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 55177881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).