3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol

C9H8BrN3O3 — CID 136968250

IUPAC3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
SMILESNCc1nc(-c2cc(Br)cc(O)c2O)no1
InChIInChI=1S/C9H8BrN3O3/c10-4-1-5(8(15)6(14)2-4)9-12-7(3-11)16-13-9/h1-2,14-15H,3,11H2
InChIKeyCPOPLHRAXYESDR-UHFFFAOYSA-N
MW286.09 g/mol
LogP1.37
Rot. Bonds2

About 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol (PubChem CID 136968250) has the molecular formula C9H8BrN3O3 and a molecular weight of 286.09 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
PubChem CID136968250
Molecular FormulaC9H8BrN3O3
Molecular Weight286.09 g/mol
Exact Mass284.97
IUPAC Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
SMILESNCc1nc(-c2cc(Br)cc(O)c2O)no1
InChIInChI=1S/C9H8BrN3O3/c10-4-1-5(8(15)6(14)2-4)9-12-7(3-11)16-13-9/h1-2,14-15H,3,11H2
InChIKeyCPOPLHRAXYESDR-UHFFFAOYSA-N
XLogP1.37
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.09
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
CID 136966383
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
CID 137011460
[3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117491798
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
CID 136966332
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-5-fluorobenzene-1,2-diol
CID 136966498
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol
CID 136966499
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
CID 136952236
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816
[3-(5-bromo-2-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117483211
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-ethylphenol
CID 136942298
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-fluorophenol
CID 136968319
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol
CID 136968528

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol?
The IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol (CID 136968250) is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol.
What is the SMILES notation for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol?
The canonical SMILES for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol is NCc1nc(-c2cc(Br)cc(O)c2O)no1.
What is the InChIKey of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol?
The InChIKey is CPOPLHRAXYESDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O3/c10-4-1-5(8(15)6(14)2-4)9-12-7(3-11)16-13-9/h1-2,14-15H,3,11H2.
What are the key properties of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol?
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol has a molecular weight of 286.09 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol is sourced from PubChem (CID 136968250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).