[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine

C10H8BrN3O3 — CID 117479683

IUPAC[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(Br)c3c2OCO3)no1
InChIInChI=1S/C10H8BrN3O3/c11-6-2-1-5(8-9(6)16-4-15-8)10-13-7(3-12)17-14-10/h1-2H,3-4,12H2
InChIKeyDTAAWMMKNSNQIW-UHFFFAOYSA-N
MW298.10 g/mol
LogP1.69
Rot. Bonds2

About [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117479683) has the molecular formula C10H8BrN3O3 and a molecular weight of 298.10 g/mol. Its IUPAC name is [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117479683
Molecular FormulaC10H8BrN3O3
Molecular Weight298.10 g/mol
Exact Mass296.97
IUPAC Name[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(Br)c3c2OCO3)no1
InChIInChI=1S/C10H8BrN3O3/c11-6-2-1-5(8-9(6)16-4-15-8)10-13-7(3-12)17-14-10/h1-2H,3-4,12H2
InChIKeyDTAAWMMKNSNQIW-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

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Related Compounds

[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117412050
[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479686
[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117496669
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375304
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117443998
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
[3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117492159
[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008067
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-fluorophenol
CID 136968319
[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117467452
[3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117382486

Frequently Asked Questions

What is the IUPAC name of [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117479683) is [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2ccc(Br)c3c2OCO3)no1.
What is the InChIKey of [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is DTAAWMMKNSNQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3/c11-6-2-1-5(8-9(6)16-4-15-8)10-13-7(3-12)17-14-10/h1-2H,3-4,12H2.
What are the key properties of [3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(7-bromo-1,3-benzodioxol-4-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-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117479683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).