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

C10H10BrN3O2 — CID 117456713

IUPAC[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1cccc(-c2noc(CN)n2)c1Br
InChIInChI=1S/C10H10BrN3O2/c1-15-7-4-2-3-6(9(7)11)10-13-8(5-12)16-14-10/h2-4H,5,12H2,1H3
InChIKeyXWJNXLKTQMNPSG-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.97
Rot. Bonds3

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

[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117456713) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117456713
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1cccc(-c2noc(CN)n2)c1Br
InChIInChI=1S/C10H10BrN3O2/c1-15-7-4-2-3-6(9(7)11)10-13-8(5-12)16-14-10/h2-4H,5,12H2,1H3
InChIKeyXWJNXLKTQMNPSG-UHFFFAOYSA-N
XLogP1.97
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-chloro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117351733
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
CID 136966383
[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117427190
[3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 53215498
[3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117492159
[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412438
[3-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444259
[3-(3-chloro-2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397358
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-6-methoxyphenol
CID 117350049
(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)methanamine;hydrochloride
CID 121237656

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117456713) is [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is COc1cccc(-c2noc(CN)n2)c1Br.
What is the InChIKey of [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is XWJNXLKTQMNPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-15-7-4-2-3-6(9(7)11)10-13-8(5-12)16-14-10/h2-4H,5,12H2,1H3.
What are the key properties of [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 284.11 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117456713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).