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

C9H7BrFN3O3 — CID 136966499

IUPAC3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol
SMILESNCc1nc(-c2c(O)c(O)cc(Br)c2F)no1
InChIInChI=1S/C9H7BrFN3O3/c10-3-1-4(15)8(16)6(7(3)11)9-13-5(2-12)17-14-9/h1,15-16H,2,12H2
InChIKeyPDLXRMZOSHYAEG-UHFFFAOYSA-N
MW304.08 g/mol
LogP1.51
Rot. Bonds2

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

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol (PubChem CID 136966499) has the molecular formula C9H7BrFN3O3 and a molecular weight of 304.08 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol
PubChem CID136966499
Molecular FormulaC9H7BrFN3O3
Molecular Weight304.08 g/mol
Exact Mass302.97
IUPAC Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol
SMILESNCc1nc(-c2c(O)c(O)cc(Br)c2F)no1
InChIInChI=1S/C9H7BrFN3O3/c10-3-1-4(15)8(16)6(7(3)11)9-13-5(2-12)17-14-9/h1,15-16H,2,12H2
InChIKeyPDLXRMZOSHYAEG-UHFFFAOYSA-N
XLogP1.51
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 51.51
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

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-5-fluorobenzene-1,2-diol
CID 136966498
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-bromo-5-(trifluoromethyl)phenol
CID 136998209
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol
CID 136968528
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
CID 136968250
[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83403632
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
CID 137011460
3-(3-amino-1,2-oxazol-5-yl)-5-bromo-4-fluorobenzene-1,2-diol
CID 136968361
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol
CID 136968527
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816
[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117350136
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
CID 117425975

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol?
The IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol (CID 136966499) is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol.
What is the SMILES notation for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol?
The canonical SMILES for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol is NCc1nc(-c2c(O)c(O)cc(Br)c2F)no1.
What is the InChIKey of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol?
The InChIKey is PDLXRMZOSHYAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3O3/c10-3-1-4(15)8(16)6(7(3)11)9-13-5(2-12)17-14-9/h1,15-16H,2,12H2.
What are the key properties of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol?
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol has a molecular weight of 304.08 g/mol, XLogP of 1.51, 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-bromo-4-fluorobenzene-1,2-diol is sourced from PubChem (CID 136966499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).