[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine

C10H8BrN3O3 — CID 117479686

IUPAC[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2cc3c(cc2Br)OCO3)no1
InChIInChI=1S/C10H8BrN3O3/c11-6-2-8-7(15-4-16-8)1-5(6)10-13-9(3-12)17-14-10/h1-2H,3-4,12H2
InChIKeyWHHLRQXLUHJXHZ-UHFFFAOYSA-N
MW298.10 g/mol
LogP1.69
Rot. Bonds2

About [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117479686) has the molecular formula C10H8BrN3O3 and a molecular weight of 298.10 g/mol. Its IUPAC name is [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117479686
Molecular FormulaC10H8BrN3O3
Molecular Weight298.10 g/mol
Exact Mass296.97
IUPAC Name[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2cc3c(cc2Br)OCO3)no1
InChIInChI=1S/C10H8BrN3O3/c11-6-2-8-7(15-4-16-8)1-5(6)10-13-9(3-12)17-14-10/h1-2H,3-4,12H2
InChIKeyWHHLRQXLUHJXHZ-UHFFFAOYSA-N
XLogP1.69
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117479686) is [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2cc3c(cc2Br)OCO3)no1.
What is the InChIKey of [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is WHHLRQXLUHJXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3/c11-6-2-8-7(15-4-16-8)1-5(6)10-13-9(3-12)17-14-10/h1-2H,3-4,12H2.
What are the key properties of [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 298.10 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117479686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).