2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol

C10H10BrN3O3 — CID 136966383

IUPAC2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc(-c2noc(CN)n2)c1O
InChIInChI=1S/C10H10BrN3O3/c1-16-7-3-5(11)2-6(9(7)15)10-13-8(4-12)17-14-10/h2-3,15H,4,12H2,1H3
InChIKeyIVPNXWLJUXTPCD-UHFFFAOYSA-N
MW300.11 g/mol
LogP1.67
Rot. Bonds3

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

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol (PubChem CID 136966383) has the molecular formula C10H10BrN3O3 and a molecular weight of 300.11 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
PubChem CID136966383
Molecular FormulaC10H10BrN3O3
Molecular Weight300.11 g/mol
Exact Mass298.99
IUPAC Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc(-c2noc(CN)n2)c1O
InChIInChI=1S/C10H10BrN3O3/c1-16-7-3-5(11)2-6(9(7)15)10-13-8(4-12)17-14-10/h2-3,15H,4,12H2,1H3
InChIKeyIVPNXWLJUXTPCD-UHFFFAOYSA-N
XLogP1.67
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
CID 136968250
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol
CID 136928767
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-6-methoxyphenol
CID 117350049
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
CID 136966332
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-chloro-4-fluoro-6-methoxyphenol
CID 136932491
[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-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
[3-(2,5-dimethoxy-4-propylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444257

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol?
The IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol (CID 136966383) is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol?
The canonical SMILES for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol is COc1cc(Br)cc(-c2noc(CN)n2)c1O.
What is the InChIKey of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol?
The InChIKey is IVPNXWLJUXTPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O3/c1-16-7-3-5(11)2-6(9(7)15)10-13-8(4-12)17-14-10/h2-3,15H,4,12H2,1H3.
What are the key properties of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol?
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol has a molecular weight of 300.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol is sourced from PubChem (CID 136966383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).