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

C11H12BrN3O3 — CID 136928767

IUPAC2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol
SMILESCOc1cc(C)c(Br)c(-c2noc(CN)n2)c1O
InChIInChI=1S/C11H12BrN3O3/c1-5-3-6(17-2)10(16)8(9(5)12)11-14-7(4-13)18-15-11/h3,16H,4,13H2,1-2H3
InChIKeyZWOPWOYOVFGAJC-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.98
Rot. Bonds3

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

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol (PubChem CID 136928767) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol.

Molecular Properties

Compound Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol
PubChem CID136928767
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol
SMILESCOc1cc(C)c(Br)c(-c2noc(CN)n2)c1O
InChIInChI=1S/C11H12BrN3O3/c1-5-3-6(17-2)10(16)8(9(5)12)11-14-7(4-13)18-15-11/h3,16H,4,13H2,1-2H3
InChIKeyZWOPWOYOVFGAJC-UHFFFAOYSA-N
XLogP1.98
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
CID 136966383
[3-(4-methoxy-2,3,6-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115112733
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-chloro-4-fluoro-6-methoxyphenol
CID 136932491
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
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-3-methoxyphenol
CID 137017239
[3-(2-chloro-3-methoxy-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117387064
[3-(2,3-dimethoxy-4,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412435
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
CID 117425975
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
[3-(2-methoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117338150

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol?
The IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol (CID 136928767) is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol.
What is the SMILES notation for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol?
The canonical SMILES for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol is COc1cc(C)c(Br)c(-c2noc(CN)n2)c1O.
What is the InChIKey of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol?
The InChIKey is ZWOPWOYOVFGAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-5-3-6(17-2)10(16)8(9(5)12)11-14-7(4-13)18-15-11/h3,16H,4,13H2,1-2H3.
What are the key properties of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol?
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-methoxy-4-methylphenol has a molecular weight of 314.14 g/mol, XLogP of 1.98, 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]-3-bromo-6-methoxy-4-methylphenol is sourced from PubChem (CID 136928767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).